6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione

C30H34ClN3O6S — CID 91299550

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (PubChem CID 91299550) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 91299550
• Molecular Formula: C30H34ClN3O6S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.19
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1cccc(-c2nnc(SC3C(=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/h7-8,11,14-16,20,26H,5-6,9-10,12-13,17H2,1-4H3
• InChIKey: ORWINXHKFGNJKY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 101.77 Ų
• 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	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (CID 91299550) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is COc1cccc(-c2nnc(SC3C(=O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)OC3=O)n2C)c1.

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

The InChIKey is ORWINXHKFGNJKY-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/h7-8,11,14-16,20,26H,5-6,9-10,12-13,17H2,1-4H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione has a molecular weight of 600.14 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91299550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).