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

C27H29ClN4O6S — CID 91318525

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

ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91318525) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 91318525
• Molecular Formula: C27H29ClN4O6S
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.15
• IUPAC Name: ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)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(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C27H29ClN4O6S/c1-3-37-23(34)17-14-29-25-30-26(31-32(25)15-17)39-22-20(33)13-27(38-24(22)35,18-6-4-5-7-18)11-10-16-8-9-21(36-2)19(28)12-16/h8-9,12,14-15,18,22H,3-7,10-11,13H2,1-2H3
• InChIKey: BTKMIKGVDQRQQB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 121.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	4.50
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-[6-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 91318525) is ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)nn2c1.

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

The InChIKey is BTKMIKGVDQRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-3-37-23(34)17-14-29-25-30-26(31-32(25)15-17)39-22-20(33)13-27(38-24(22)35,18-6-4-5-7-18)11-10-16-8-9-21(36-2)19(28)12-16/h8-9,12,14-15,18,22H,3-7,10-11,13H2,1-2H3.

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

ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 573.07 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91318525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).