2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid

C28H29ClN2O7S — CID 10053816

About 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid

2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid (PubChem CID 10053816) has the molecular formula C28H29ClN2O7S and a molecular weight of 573.07 g/mol. Its IUPAC name is 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 10053816
• Molecular Formula: C28H29ClN2O7S
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(C(=O)O)cc4[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H29ClN2O7S/c1-36-22-13-23(37-2)18(29)11-15(22)9-10-28(17-5-3-4-6-17)14-21(32)24(26(35)38-28)39-27-30-19-8-7-16(25(33)34)12-20(19)31-27/h7-8,11-13,17,24H,3-6,9-10,14H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: AEWQLKRCVJBSHE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 127.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid (CID 10053816) is 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(C(=O)O)cc4[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid?

The InChIKey is AEWQLKRCVJBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O7S/c1-36-22-13-23(37-2)18(29)11-15(22)9-10-28(17-5-3-4-6-17)14-21(32)24(26(35)38-28)39-27-30-19-8-7-16(25(33)34)12-20(19)31-27/h7-8,11-13,17,24H,3-6,9-10,14H2,1-2H3,(H,30,31)(H,33,34).

What are the key properties of 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid?

2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid has a molecular weight of 573.07 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10053816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).