5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid

C24H28BrFO3S — CID 143727914

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

5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 143727914) has the molecular formula C24H28BrFO3S and a molecular weight of 495.45 g/mol. Its IUPAC name is 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 143727914
• Molecular Formula: C24H28BrFO3S
• Molecular Weight: 495.45 g/mol
• Exact Mass: 494.09
• IUPAC Name: 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCC(O)c1ccc(C2C(Br)=C(F)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C24H28BrFO3S/c1-2-3-7-20(27)15-8-10-16(11-9-15)22-17(14-19(26)23(22)25)5-4-6-18-12-13-21(30-18)24(28)29/h8-13,17,20,22,27H,2-7,14H2,1H3,(H,28,29)/t17-,20?,22?/m0/s1
• InChIKey: QNTZJRDYGGLCFI-RYHLMMNBSA-N
• XLogP: 7.37
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 143727914) is 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCC(O)c1ccc(C2C(Br)=C(F)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.

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

The InChIKey is QNTZJRDYGGLCFI-RYHLMMNBSA-N. The full InChI is InChI=1S/C24H28BrFO3S/c1-2-3-7-20(27)15-8-10-16(11-9-15)22-17(14-19(26)23(22)25)5-4-6-18-12-13-21(30-18)24(28)29/h8-13,17,20,22,27H,2-7,14H2,1H3,(H,28,29)/t17-,20?,22?/m0/s1.

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

5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 495.45 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143727914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).