ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H31ClN4O7S — CID 11296384

About ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 11296384) has the molecular formula C28H31ClN4O7S and a molecular weight of 603.10 g/mol. Its IUPAC name is ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 11296384
• Molecular Formula: C28H31ClN4O7S
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.16
• IUPAC Name: ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cnc2nc(SC3C(=O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C28H31ClN4O7S/c1-4-39-24(35)17-14-30-26-31-27(32-33(26)15-17)41-23-20(34)13-28(40-25(23)36,18-7-5-6-8-18)10-9-16-11-19(29)22(38-3)12-21(16)37-2/h11-12,14-15,18,23H,4-10,13H2,1-3H3
• InChIKey: JNGRIHJCEUQWDZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 131.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 11296384) is ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SC3C(=O)CC(CCc4cc(Cl)c(OC)cc4OC)(C4CCCC4)OC3=O)nn2c1.

What is the InChIKey of ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JNGRIHJCEUQWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O7S/c1-4-39-24(35)17-14-30-26-31-27(32-33(26)15-17)41-23-20(34)13-28(40-25(23)36,18-7-5-6-8-18)10-9-16-11-19(29)22(38-3)12-21(16)37-2/h11-12,14-15,18,23H,4-10,13H2,1-3H3.

What are the key properties of ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 603.10 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11296384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).