2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one

C30H34ClN3O6S — CID 58762708

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (PubChem CID 58762708) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762708
• Molecular Formula: C30H34ClN3O6S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
• SMILES: COc1cccc(-c2nnc(SC3=C(O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)OC3=O)n2C)c1
• InChI: InChI=1S/C30H34ClN3O6S/c1-34-27(19-8-7-11-21(14-19)37-2)32-33-29(34)41-26-23(35)17-30(40-28(26)36,20-9-5-6-10-20)13-12-18-15-22(31)25(39-4)16-24(18)38-3/h7-8,11,14-16,20,35H,5-6,9-10,12-13,17H2,1-4H3
• InChIKey: NOMUDTBJGJWWAL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (CID 58762708) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.

What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is COc1cccc(-c2nnc(SC3=C(O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)OC3=O)n2C)c1.

What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?

The InChIKey is NOMUDTBJGJWWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-34-27(19-8-7-11-21(14-19)37-2)32-33-29(34)41-26-23(35)17-30(40-28(26)36,20-9-5-6-10-20)13-12-18-15-22(31)25(39-4)16-24(18)38-3/h7-8,11,14-16,20,35H,5-6,9-10,12-13,17H2,1-4H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one?

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one has a molecular weight of 600.14 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).