5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid

C24H29NO4S — CID 24760052

About 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid

5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid (PubChem CID 24760052) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid
• PubChem CID: 24760052
• Molecular Formula: C24H29NO4S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.18
• IUPAC Name: 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2/C=C/Cc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C24H29NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h5-6,9-12,14-15,18,21,26H,2-4,7-8,13,16H2,1H3,(H,28,29)/b6-5+/t18-,21?/m0/s1
• InChIKey: WWZDFNDWWMQENR-ZNNKIELSSA-N
• XLogP: 5.35
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid (CID 24760052) is 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2/C=C/Cc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid?

The InChIKey is WWZDFNDWWMQENR-ZNNKIELSSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h5-6,9-12,14-15,18,21,26H,2-4,7-8,13,16H2,1H3,(H,28,29)/b6-5+/t18-,21?/m0/s1.

What are the key properties of 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid?

5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24760052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).