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

C27H29ClN4O4S — CID 91271562

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91271562) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91271562
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H29ClN4O4S/c1-32-24(18-6-5-13-29-16-18)30-31-26(32)37-23-21(33)15-27(36-25(23)34,19-7-3-4-8-19)12-11-17-9-10-22(35-2)20(28)14-17/h5-6,9-10,13-14,16,19,23H,3-4,7-8,11-12,15H2,1-2H3
• InChIKey: AQJXFZJBUJQLTP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.08
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-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91271562) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is AQJXFZJBUJQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-32-24(18-6-5-13-29-16-18)30-31-26(32)37-23-21(33)15-27(36-25(23)34,19-7-3-4-8-19)12-11-17-9-10-22(35-2)20(28)14-17/h5-6,9-10,13-14,16,19,23H,3-4,7-8,11-12,15H2,1-2H3.

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 541.07 g/mol, XLogP of 5.08, 8 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-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).