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

C26H28ClN3O5S — CID 58762769

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762769) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762769
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4ccco4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H28ClN3O5S/c1-30-23(21-8-5-13-34-21)28-29-25(30)36-22-19(31)15-26(35-24(22)32,17-6-3-4-7-17)12-11-16-9-10-20(33-2)18(27)14-16/h5,8-10,13-14,17,31H,3-4,6-7,11-12,15H2,1-2H3
• InChIKey: JHPBFIMVNDOOKQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.11
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-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one?

The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762769) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one.

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

The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4ccco4)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is JHPBFIMVNDOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-30-23(21-8-5-13-34-21)28-29-25(30)36-22-19(31)15-26(35-24(22)32,17-6-3-4-7-17)12-11-16-9-10-20(33-2)18(27)14-16/h5,8-10,13-14,17,31H,3-4,6-7,11-12,15H2,1-2H3.

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 530.05 g/mol, XLogP of 6.11, 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-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).