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

C27H29ClN4O5S — CID 91380619

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91380619) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91380619
• Molecular Formula: C27H29ClN4O5S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.15
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H29ClN4O5S/c1-35-21-13-22(36-2)19(28)12-16(21)9-10-27(18-7-3-4-8-18)14-20(33)23(25(34)37-27)38-26-30-24(31-32-26)17-6-5-11-29-15-17/h5-6,11-13,15,18,23H,3-4,7-10,14H2,1-2H3,(H,30,31,32)
• InChIKey: KBDYHRWWMXANAW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-pyridin-3-yl-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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91380619) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl.

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

The InChIKey is KBDYHRWWMXANAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-35-21-13-22(36-2)19(28)12-16(21)9-10-27(18-7-3-4-8-18)14-20(33)23(25(34)37-27)38-26-30-24(31-32-26)17-6-5-11-29-15-17/h5-6,11-13,15,18,23H,3-4,7-10,14H2,1-2H3,(H,30,31,32).

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 557.07 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).