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

C27H28ClN3O4S — CID 58762768

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762768) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762768
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H28ClN3O4S/c1-34-22-12-11-17(15-20(22)28)13-14-27(19-9-5-6-10-19)16-21(32)23(25(33)35-27)36-26-29-24(30-31-26)18-7-3-2-4-8-18/h2-4,7-8,11-12,15,19,32H,5-6,9-10,13-14,16H2,1H3,(H,29,30,31)
• InChIKey: AMENKSZOISVURT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762768) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-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-[(5-phenyl-1H-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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl.

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

The InChIKey is AMENKSZOISVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-34-22-12-11-17(15-20(22)28)13-14-27(19-9-5-6-10-19)16-21(32)23(25(33)35-27)36-26-29-24(30-31-26)18-7-3-2-4-8-18/h2-4,7-8,11-12,15,19,32H,5-6,9-10,13-14,16H2,1H3,(H,29,30,31).

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 526.06 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).