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

C31H23ClN4OS — CID 136829380

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

(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 136829380) has the molecular formula C31H23ClN4OS and a molecular weight of 535.07 g/mol. Its IUPAC name is (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 136829380
• Molecular Formula: C31H23ClN4OS
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.13
• IUPAC Name: (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C31H23ClN4OS/c32-22-16-17-25-24(18-22)28(21-12-6-2-7-13-21)29(30(37)34-25)26-19-27(20-10-4-1-5-11-20)36(35-26)31(38)33-23-14-8-3-9-15-23/h1-18,27H,19H2,(H,33,38)(H,34,37)/t27-/m1/s1
• InChIKey: HIILQRZZGDVTFS-HHHXNRCGSA-N
• XLogP: 7.40
• TPSA: 60.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 136829380) is (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

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

The canonical SMILES for (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccccc2)C1.

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

The InChIKey is HIILQRZZGDVTFS-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H23ClN4OS/c32-22-16-17-25-24(18-22)28(21-12-6-2-7-13-21)29(30(37)34-25)26-19-27(20-10-4-1-5-11-20)36(35-26)31(38)33-23-14-8-3-9-15-23/h1-18,27H,19H2,(H,33,38)(H,34,37)/t27-/m1/s1.

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

(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 535.07 g/mol, XLogP of 7.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 136829380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).