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

C28H29ClN2O7S — CID 54689557

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

2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 54689557) has the molecular formula C28H29ClN2O7S and a molecular weight of 573.07 g/mol. Its IUPAC name is 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 54689557
• Molecular Formula: C28H29ClN2O7S
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-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/h7-8,11-13,17,32H,3-6,9-10,14H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: XBMNNRIAIQWXCD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 130.97 Ų
• H-Bond Donors: 3
• 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	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 54689557) is 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-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-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is XBMNNRIAIQWXCD-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/h7-8,11-13,17,32H,3-6,9-10,14H2,1-2H3,(H,30,31)(H,33,34).

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

2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 573.07 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 54689557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).