5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid

C27H26FNO4S2 — CID 10346286

About 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid

5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid (PubChem CID 10346286) has the molecular formula C27H26FNO4S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid
• PubChem CID: 10346286
• Molecular Formula: C27H26FNO4S2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.13
• IUPAC Name: 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)c(-c3ccccc3)c2)c1
• InChI: InChI=1S/C27H26FNO4S2/c28-24-10-6-18(15-23(24)19-4-2-1-3-5-19)14-22(30)9-7-21-8-11-25(31)29(21)12-13-34-26-16-20(17-35-26)27(32)33/h1-7,9-10,15-17,21-22,30H,8,11-14H2,(H,32,33)/b9-7+/t21-,22+/m0/s1
• InChIKey: UPMJQJXMYHTXIG-ORMBLBCUSA-N
• XLogP: 5.50
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid?

The IUPAC name of 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid (CID 10346286) is 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid?

The canonical SMILES for 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)c(-c3ccccc3)c2)c1.

What is the InChIKey of 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid?

The InChIKey is UPMJQJXMYHTXIG-ORMBLBCUSA-N. The full InChI is InChI=1S/C27H26FNO4S2/c28-24-10-6-18(15-23(24)19-4-2-1-3-5-19)14-22(30)9-7-21-8-11-25(31)29(21)12-13-34-26-16-20(17-35-26)27(32)33/h1-7,9-10,15-17,21-22,30H,8,11-14H2,(H,32,33)/b9-7+/t21-,22+/m0/s1.

What are the key properties of 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid?

5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid has a molecular weight of 511.64 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10346286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).