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

C25H33ClN4O4S — CID 58762297

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762297) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762297
• Molecular Formula: C25H33ClN4O4S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H33ClN4O4S/c1-29(2)15-21-27-28-24(30(21)3)35-22-19(31)14-25(34-23(22)32,17-7-5-6-8-17)12-11-16-9-10-20(33-4)18(26)13-16/h9-10,13,17,31H,5-8,11-12,14-15H2,1-4H3
• InChIKey: DFDWJJIAVLTWEL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	4.91
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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762297) is 2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CN(C)C)n3C)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)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 DFDWJJIAVLTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-29(2)15-21-27-28-24(30(21)3)35-22-19(31)14-25(34-23(22)32,17-7-5-6-8-17)12-11-16-9-10-20(33-4)18(26)13-16/h9-10,13,17,31H,5-8,11-12,14-15H2,1-4H3.

What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 521.08 g/mol, XLogP of 4.91, 9 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-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).