5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C32H25ClN4O2S — CID 4173010

About 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 4173010) has the molecular formula C32H25ClN4O2S and a molecular weight of 565.10 g/mol. Its IUPAC name is 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 4173010
• Molecular Formula: C32H25ClN4O2S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.14
• IUPAC Name: 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=S)Nc2ccccc2)cc1
• InChI: InChI=1S/C32H25ClN4O2S/c1-39-24-15-12-20(13-16-24)28-19-27(36-37(28)32(40)34-23-10-6-3-7-11-23)30-29(21-8-4-2-5-9-21)25-18-22(33)14-17-26(25)35-31(30)38/h2-18,28H,19H2,1H3,(H,34,40)(H,35,38)
• InChIKey: SVQPVXRHQGCUMY-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 69.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 4173010) is 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

What is the SMILES notation for 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The canonical SMILES for 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=S)Nc2ccccc2)cc1.

What is the InChIKey of 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The InChIKey is SVQPVXRHQGCUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O2S/c1-39-24-15-12-20(13-16-24)28-19-27(36-37(28)32(40)34-23-10-6-3-7-11-23)30-29(21-8-4-2-5-9-21)25-18-22(33)14-17-26(25)35-31(30)38/h2-18,28H,19H2,1H3,(H,34,40)(H,35,38).

What are the key properties of 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 565.10 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 4173010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).