5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C30H29NO5S — CID 163902424

About 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 163902424) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 163902424
• Molecular Formula: C30H29NO5S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.18
• IUPAC Name: 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCCN2C(=O)CCC2/C=C/[C@@H](O)Cc2cccc(-c3cc4ccccc4o3)c2)s1
• InChI: InChI=1S/C30H29NO5S/c32-24(18-20-5-3-7-21(17-20)27-19-22-6-1-2-9-26(22)36-27)12-10-23-11-15-29(33)31(23)16-4-8-25-13-14-28(37-25)30(34)35/h1-3,5-7,9-10,12-14,17,19,23-24,32H,4,8,11,15-16,18H2,(H,34,35)/b12-10+/t23?,24-/m1/s1
• InChIKey: QLACEWOJUAYWFA-UWTGMQRYSA-N
• XLogP: 5.94
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.94
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-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 163902424) is 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)CCC2/C=C/[C@@H](O)Cc2cccc(-c3cc4ccccc4o3)c2)s1.

What is the InChIKey of 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is QLACEWOJUAYWFA-UWTGMQRYSA-N. The full InChI is InChI=1S/C30H29NO5S/c32-24(18-20-5-3-7-21(17-20)27-19-22-6-1-2-9-26(22)36-27)12-10-23-11-15-29(33)31(23)16-4-8-25-13-14-28(37-25)30(34)35/h1-3,5-7,9-10,12-14,17,19,23-24,32H,4,8,11,15-16,18H2,(H,34,35)/b12-10+/t23?,24-/m1/s1.

What are the key properties of 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 515.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 163902424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).