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

C24H22ClNO5S2 — CID 23791597

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

3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23791597) has the molecular formula C24H22ClNO5S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 23791597
• Molecular Formula: C24H22ClNO5S2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.06
• IUPAC Name: 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: COCC(=O)N1C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C1c1sccc1C
• InChI: InChI=1S/C24H22ClNO5S2/c1-13-9-11-33-23(13)20-19(22(28)16-4-3-10-32-16)18(14-5-7-15(25)8-6-14)21(24(29)30)26(20)17(27)12-31-2/h3-11,18-21H,12H2,1-2H3,(H,29,30)
• InChIKey: QCGMXXLVZVFLHX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23791597) is 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is COCC(=O)N1C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C1c1sccc1C.

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

The InChIKey is QCGMXXLVZVFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S2/c1-13-9-11-33-23(13)20-19(22(28)16-4-3-10-32-16)18(14-5-7-15(25)8-6-14)21(24(29)30)26(20)17(27)12-31-2/h3-11,18-21H,12H2,1-2H3,(H,29,30).

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

3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 504.03 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23791597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).