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

C27H30ClN3O5S2 — CID 10053887

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 10053887) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-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-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 10053887
• Molecular Formula: C27H30ClN3O5S2
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.13
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• 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/h6,9,12-14,17,23H,4-5,7-8,10-11,15H2,1-3H3
• InChIKey: WSPGRQDTNQQQFO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 92.54 Ų
• 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	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(4-methyl-5-thiophen-2-yl-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-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 10053887) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-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-[(4-methyl-5-thiophen-2-yl-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-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(-c4cccs4)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is WSPGRQDTNQQQFO-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/h6,9,12-14,17,23H,4-5,7-8,10-11,15H2,1-3H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 576.14 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 10053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).