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

C28H31ClN4O5S — CID 58762540

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)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 58762540) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)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: 58762540
• Molecular Formula: C28H31ClN4O5S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H31ClN4O5S/c1-33-25(18-7-6-12-30-16-18)31-32-27(33)39-24-21(34)15-28(38-26(24)35,19-8-4-5-9-19)11-10-17-13-20(29)23(37-3)14-22(17)36-2/h6-7,12-14,16,19,34H,4-5,8-11,15H2,1-3H3
• InChIKey: ATXUMCRUFFIYHT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762540) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)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 ATXUMCRUFFIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-33-25(18-7-6-12-30-16-18)31-32-27(33)39-24-21(34)15-28(38-26(24)35,19-8-4-5-9-19)11-10-17-13-20(29)23(37-3)14-22(17)36-2/h6-7,12-14,16,19,34H,4-5,8-11,15H2,1-3H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)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-(5-chloro-2,4-dimethoxyphenyl)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 571.10 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)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 58762540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).