5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid

C24H29BrO3S — CID 59355131

About 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 59355131) has the molecular formula C24H29BrO3S and a molecular weight of 477.46 g/mol. Its IUPAC name is 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
• PubChem CID: 59355131
• Molecular Formula: C24H29BrO3S
• Molecular Weight: 477.46 g/mol
• Exact Mass: 476.10
• IUPAC Name: 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(C2C(Br)=CC[C@@H]2CCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C24H29BrO3S/c1-2-3-4-5-21(26)16-6-8-17(9-7-16)23-18(11-14-20(23)25)10-12-19-13-15-22(29-19)24(27)28/h6-9,13-15,18,21,23,26H,2-5,10-12H2,1H3,(H,27,28)/t18-,21?,23?/m0/s1
• InChIKey: UAQLMGULCKNOEL-RHKCVOJBSA-N
• XLogP: 7.08
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid (CID 59355131) is 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2C(Br)=CC[C@@H]2CCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid?

The InChIKey is UAQLMGULCKNOEL-RHKCVOJBSA-N. The full InChI is InChI=1S/C24H29BrO3S/c1-2-3-4-5-21(26)16-6-8-17(9-7-16)23-18(11-14-20(23)25)10-12-19-13-15-22(29-19)24(27)28/h6-9,13-15,18,21,23,26H,2-5,10-12H2,1H3,(H,27,28)/t18-,21?,23?/m0/s1.

What are the key properties of 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid?

5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 477.46 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59355131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).