4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile

C25H18ClN3O4S — CID 155533294

About 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile

4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile (PubChem CID 155533294) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile
• PubChem CID: 155533294
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile
• SMILES: COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(C#N)cc2)CS(=O)(=O)O3)cc1
• InChI: InChI=1S/C25H18ClN3O4S/c1-32-21-12-6-18(7-13-21)24-23-22(17-4-2-16(14-27)3-5-17)15-34(30,31)33-25(23)29(28-24)20-10-8-19(26)9-11-20/h2-13,22H,15H2,1H3
• InChIKey: YDLQLZPMLKXCQW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 94.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile?

The IUPAC name of 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile (CID 155533294) is 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile?

The canonical SMILES for 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile is COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(C#N)cc2)CS(=O)(=O)O3)cc1.

What is the InChIKey of 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile?

The InChIKey is YDLQLZPMLKXCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-32-21-12-6-18(7-13-21)24-23-22(17-4-2-16(14-27)3-5-17)15-34(30,31)33-25(23)29(28-24)20-10-8-19(26)9-11-20/h2-13,22H,15H2,1H3.

What are the key properties of 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile?

4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile has a molecular weight of 491.96 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-2,2-dioxo-3,4-dihydrooxathiino[5,6-d]pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 155533294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).