Simenepag
Also known as AGN 210676, AGN 210676 (Simenepag), 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
Key facts
What buyers check first
- CAS number
- 910562-15-1
- Formula
- C23H29NO5S
- Molar mass
- 431.55 g/mol
- HS code
- 293499
- Category
- Screening compounds
What is Simenepag?
Plain description, key identifiers and synonyms
Simenepag is a chemical substance with the molecular formula C23H29NO5S and a molar mass of 431.55 g/mol. Its CAS registry number is 910562-15-1. The IUPAC name is 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
- CAS number
- 910562-15-1 CAS number cross-checked
- Molecular formula
- C23H29NO5S
- UNII
- V0LI771S16
- InChIKey
- NGKFLYGSJDSBQC-QUCCMNQESA-N
- InChI
- InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20+/m1/s1
- Canonical SMILES
- CCCCCC(O)c1ccc(N2C(=O)CCC2COCc2ccc(C(=O)O)s2)cc1
- Isomeric SMILES
- CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)COCC3=CC=C(S3)C(=O)O)O
Synonyms
- AGN 210676
- AGN 210676 (Simenepag)
- 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
- 5-((((r)-1-(4-((s)-1-hydroxyhexyl)phenyl)-5-oxopyrrolidin-2-yl)methoxy)methyl)thiophene-2-carboxylic acid
- 5-((((2R)-1-(4-((1S)-1-Hydroxyhexyl)phenyl)-5-oxopyrrolidin-2-yl)methoxy)methyl) thiophene-2-carboxylic acid
- Simenepag (USAN/INN)
- 2-Thiophenecarboxylic acid, 5-((((2R)-1-(4-((1S)-1-hydroxyhexyl)phenyl)-5-oxo-2- pyrrolidinyl)methoxy)methyl)-
- 2-Thiophenecarboxylic acid,5-((((2R)-1-(4-((1S)-1-hydroxyhexyl)phenyl)-5-oxo-2-pyrrolidinyl)methoxy)methyl)-
- 5-({[(2R)-1-{4-[(1S)-1-Hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylic acid
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 431.55 g/molcalc.Computed value |
|---|---|
| Exact mass | 431.1766 Dacalc.Computed value |
| LogP (octanol/water) | 4.77calc.Computed value |
| Topological polar surface area | 87.07 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 5calc.Computed value |
| Rotatable bonds | 11calc.Computed value |
| Heavy atoms | 30calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.48calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 2calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Simenepag suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Simenepag can send you quotes. Your contact details stay private until you accept a quote.
Simenepag price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Simenepag is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Simenepag is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Same formula isomers
Different compounds that share this molecular formula
![Ethyl 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate chemical structure, C23H29NO5S, CAS 91403-79-1](/s/ZYFCHQGCMQHLNV-UHFFFAOYSA-N.svg)
![Ethyl 5-acetyl-2-{[(2-tert-butyl-5-methylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxylate chemical structure, C23H29NO5S, CAS 304890-96-8](/s/FTLOOFKDJIUJGX-UHFFFAOYSA-N.svg)
![Diisopropyl 3-methyl-5-[(2-phenylbutanoyl)amino]-2,4-thiophenedicarboxylate chemical structure, C23H29NO5S, CAS 544438-13-3](/s/OQNFAEUYGQCPKU-UHFFFAOYSA-N.svg)
![Ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate chemical structure, C23H29NO5S, CAS 212770-64-4](/s/QXGVVHCUURXJMC-UHFFFAOYSA-N.svg)
![Ethyl 2-{[(3,4-dimethoxyphenyl)acetyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate chemical structure, C23H29NO5S, CAS 420093-76-1](/s/UGRZDTOCCJRBGA-UHFFFAOYSA-N.svg)
![Methyl 6-tert-butyl-2-[(2,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate chemical structure, C23H29NO5S, CAS 438475-07-1](/s/WWLFPTWBEMGULN-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Simenepag, based on the data on this page
What is Simenepag?
What is the CAS number of Simenepag?
What is the molecular formula and weight of Simenepag?
What is Simenepag used for?
Is Simenepag hazardous?
What is the HS code of Simenepag?
Where can I buy Simenepag?
What is the price of Simenepag?
Guides for buyers
Practical guides that help when you source, ship or handle Simenepag
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
Get quotes for Simenepag
Embed this structure on your websiteShow code
Paste this code into your page to show the 2D structure of Simenepag with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.
<iframe src="https://www.compoundlist.com/embed/structure/simenepag-910562-15-1" title="Simenepag structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>Explore more in Screening compounds or HS code 293499