2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

C27H29ClN4O4S — CID 58762456

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762456) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762456
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• 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/h5-6,9-10,13-14,16,19,33H,3-4,7-8,11-12,15H2,1-2H3
• InChIKey: KOAMYTPQDCXDDX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• 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	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?

The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762456) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

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

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

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

The InChIKey is KOAMYTPQDCXDDX-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/h5-6,9-10,13-14,16,19,33H,3-4,7-8,11-12,15H2,1-2H3.

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 541.07 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).