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

C27H30ClN3O5S2 — CID 54689554

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 54689554) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• PubChem CID: 54689554
• Molecular Formula: C27H30ClN3O5S2
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.13
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4cccs4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H30ClN3O5S2/c1-31-24(22-9-6-12-37-22)29-30-26(31)38-23-19(32)15-27(36-25(23)33,17-7-4-5-8-17)11-10-16-13-18(28)21(35-3)14-20(16)34-2/h6,9,12-14,17,32H,4-5,7-8,10-11,15H2,1-3H3
• InChIKey: HUCLVNRXVHLJHF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	6.58
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-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 54689554) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-thiophen-2-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-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(-c4cccs4)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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?

The InChIKey is HUCLVNRXVHLJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-31-24(22-9-6-12-37-22)29-30-26(31)38-23-19(32)15-27(36-25(23)33,17-7-4-5-8-17)11-10-16-13-18(28)21(35-3)14-20(16)34-2/h6,9,12-14,17,32H,4-5,7-8,10-11,15H2,1-3H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 576.14 g/mol, XLogP of 6.58, 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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 54689554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).