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

C27H29ClN4O5S — CID 58762450

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762450) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-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-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762450
• Molecular Formula: C27H29ClN4O5S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H29ClN4O5S/c1-35-21-13-22(36-2)19(28)12-16(21)9-10-27(18-7-3-4-8-18)14-20(33)23(25(34)37-27)38-26-30-24(31-32-26)17-6-5-11-29-15-17/h5-6,11-13,15,18,33H,3-4,7-10,14H2,1-2H3,(H,30,31,32)
• InChIKey: ZPFDBQOLXDMKGI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-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-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762450) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-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-[(5-pyridin-3-yl-1H-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-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl.

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

The InChIKey is ZPFDBQOLXDMKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-35-21-13-22(36-2)19(28)12-16(21)9-10-27(18-7-3-4-8-18)14-20(33)23(25(34)37-27)38-26-30-24(31-32-26)17-6-5-11-29-15-17/h5-6,11-13,15,18,33H,3-4,7-10,14H2,1-2H3,(H,30,31,32).

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 557.07 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).