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

C28H31ClN4O5S — CID 91102569

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91102569) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91102569
• Molecular Formula: C28H31ClN4O5S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H31ClN4O5S/c1-33-25(18-7-6-12-30-16-18)31-32-27(33)39-24-21(34)15-28(38-26(24)35,19-8-4-5-9-19)11-10-17-13-20(29)23(37-3)14-22(17)36-2/h6-7,12-14,16,19,24H,4-5,8-11,15H2,1-3H3
• InChIKey: GCXPNZFOAVCNFU-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 105.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	5.09
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-pyridin-3-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91102569) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-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-pyridin-3-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(-c4cccnc4)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is GCXPNZFOAVCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-33-25(18-7-6-12-30-16-18)31-32-27(33)39-24-21(34)15-28(38-26(24)35,19-8-4-5-9-19)11-10-17-13-20(29)23(37-3)14-22(17)36-2/h6-7,12-14,16,19,24H,4-5,8-11,15H2,1-3H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 571.10 g/mol, XLogP of 5.09, 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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91102569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).