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

C26H35ClN4O5S — CID 58762728

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762728) has the molecular formula C26H35ClN4O5S and a molecular weight of 551.11 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762728
• Molecular Formula: C26H35ClN4O5S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.20
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H35ClN4O5S/c1-30(2)15-22-28-29-25(31(22)3)37-23-19(32)14-26(36-24(23)33,17-8-6-7-9-17)11-10-16-12-18(27)21(35-5)13-20(16)34-4/h12-13,17,32H,6-11,14-15H2,1-5H3
• InChIKey: PDGHUJJMJUQDDD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	4.92
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-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one?

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762728) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one.

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

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is PDGHUJJMJUQDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O5S/c1-30(2)15-22-28-29-25(31(22)3)37-23-19(32)14-26(36-24(23)33,17-8-6-7-9-17)11-10-16-12-18(27)21(35-5)13-20(16)34-4/h12-13,17,32H,6-11,14-15H2,1-5H3.

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 551.11 g/mol, XLogP of 4.92, 10 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-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).