6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C28H30ClN3O5S — CID 91306764

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91306764) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91306764
• Molecular Formula: C28H30ClN3O5S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.16
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O5S/c1-35-22-15-23(36-2)20(29)14-18(22)12-13-28(19-10-6-7-11-19)16-21(33)24(26(34)37-28)38-27-30-25(31-32-27)17-8-4-3-5-9-17/h3-5,8-9,14-15,19,24H,6-7,10-13,16H2,1-2H3,(H,30,31,32)
• InChIKey: ZNBUNTIGHXQYPJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91306764) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is ZNBUNTIGHXQYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-35-22-15-23(36-2)20(29)14-18(22)12-13-28(19-10-6-7-11-19)16-21(33)24(26(34)37-28)38-27-30-25(31-32-27)17-8-4-3-5-9-17/h3-5,8-9,14-15,19,24H,6-7,10-13,16H2,1-2H3,(H,30,31,32).

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 556.08 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91306764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).