1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C28H22ClNO4S2 — CID 23763375

About 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23763375) has the molecular formula C28H22ClNO4S2 and a molecular weight of 536.07 g/mol. Its IUPAC name is 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 23763375
• Molecular Formula: C28H22ClNO4S2
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.07
• IUPAC Name: 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(=O)O)N1C(=O)c1ccccc1
• InChI: InChI=1S/C28H22ClNO4S2/c1-16-13-15-36-26(16)23-22(25(31)20-8-5-14-35-20)21(17-9-11-19(29)12-10-17)24(28(33)34)30(23)27(32)18-6-3-2-4-7-18/h2-15,21-24H,1H3,(H,33,34)
• InChIKey: BAWSXYAOCBEKQJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23763375) is 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(=O)O)N1C(=O)c1ccccc1.

What is the InChIKey of 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is BAWSXYAOCBEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO4S2/c1-16-13-15-36-26(16)23-22(25(31)20-8-5-14-35-20)21(17-9-11-19(29)12-10-17)24(28(33)34)30(23)27(32)18-6-3-2-4-7-18/h2-15,21-24H,1H3,(H,33,34).

What are the key properties of 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?

1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 536.07 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23763375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).