ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H33ClN4O6S — CID 91229447

About ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91229447) has the molecular formula C29H33ClN4O6S and a molecular weight of 601.13 g/mol. Its IUPAC name is ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 91229447
• Molecular Formula: C29H33ClN4O6S
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.18
• IUPAC Name: ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cnc2nc(SC3C(=O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)CC3=O)nn2c1
• InChI: InChI=1S/C29H33ClN4O6S/c1-4-40-26(37)18-15-31-27-32-28(33-34(27)16-18)41-25-21(35)13-29(14-22(25)36,19-7-5-6-8-19)10-9-17-11-20(30)24(39-3)12-23(17)38-2/h11-12,15-16,19,25H,4-10,13-14H2,1-3H3
• InChIKey: BICQYPZYXNTNJG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 121.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 91229447) is ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SC3C(=O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)CC3=O)nn2c1.

What is the InChIKey of ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is BICQYPZYXNTNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O6S/c1-4-40-26(37)18-15-31-27-32-28(33-34(27)16-18)41-25-21(35)13-29(14-22(25)36,19-7-5-6-8-19)10-9-17-11-20(30)24(39-3)12-23(17)38-2/h11-12,15-16,19,25H,4-10,13-14H2,1-3H3.

What are the key properties of ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 601.13 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-4-cyclopentyl-2,6-dioxocyclohexyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91229447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).