6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione

C30H34Cl2N2O5S — CID 91304696

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (PubChem CID 91304696) has the molecular formula C30H34Cl2N2O5S and a molecular weight of 605.58 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
• PubChem CID: 91304696
• Molecular Formula: C30H34Cl2N2O5S
• Molecular Weight: 605.58 g/mol
• Exact Mass: 604.16
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C30H34Cl2N2O5S/c1-17(2)34-23-10-9-20(31)14-22(23)33-29(34)40-27-24(35)16-30(39-28(27)36,19-7-5-6-8-19)12-11-18-13-21(32)26(38-4)15-25(18)37-3/h9-10,13-15,17,19,27H,5-8,11-12,16H2,1-4H3
• InChIKey: DGEGSXWMEGEPBH-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 79.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
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 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (CID 91304696) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?

The InChIKey is DGEGSXWMEGEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O5S/c1-17(2)34-23-10-9-20(31)14-22(23)33-29(34)40-27-24(35)16-30(39-28(27)36,19-7-5-6-8-19)12-11-18-13-21(32)26(38-4)15-25(18)37-3/h9-10,13-15,17,19,27H,5-8,11-12,16H2,1-4H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione has a molecular weight of 605.58 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91304696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).