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

C25H27ClN4O4S — CID 91509870

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91509870) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91509870
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncc(C)cn4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H27ClN4O4S/c1-15-13-27-23-28-24(29-30(23)14-15)35-21-19(31)12-25(34-22(21)32,17-5-3-4-6-17)10-9-16-7-8-20(33-2)18(26)11-16/h7-8,11,13-14,17,21H,3-6,9-10,12H2,1-2H3
• InChIKey: LSIGUTYIGVULPR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 95.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (CID 91509870) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncc(C)cn4n3)C(=O)O2)cc1Cl.

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

The InChIKey is LSIGUTYIGVULPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-15-13-27-23-28-24(29-30(23)14-15)35-21-19(31)12-25(34-22(21)32,17-5-3-4-6-17)10-9-16-7-8-20(33-2)18(26)11-16/h7-8,11,13-14,17,21H,3-6,9-10,12H2,1-2H3.

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 515.04 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91509870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).