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

C32H24Cl2N4OS — CID 3962252

IUPACN-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)NCc2ccccc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C32H24Cl2N4OS/c33-22-15-16-26-24(17-22)29(21-11-5-2-6-12-21)30(31(39)36-26)27-18-28(23-13-7-8-14-25(23)34)38(37-27)32(40)35-19-20-9-3-1-4-10-20/h1-17,28H,18-19H2,(H,35,40)(H,36,39)
InChIKeySAOSESSJCJFOPF-UHFFFAOYSA-N
MW583.54 g/mol
LogP7.73
Rot. Bonds5

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

N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3962252) has the molecular formula C32H24Cl2N4OS and a molecular weight of 583.54 g/mol. Its IUPAC name is N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3962252
Molecular FormulaC32H24Cl2N4OS
Molecular Weight583.54 g/mol
Exact Mass582.10
IUPAC NameN-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)NCc2ccccc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C32H24Cl2N4OS/c33-22-15-16-26-24(17-22)29(21-11-5-2-6-12-21)30(31(39)36-26)27-18-28(23-13-7-8-14-25(23)34)38(37-27)32(40)35-19-20-9-3-1-4-10-20/h1-17,28H,18-19H2,(H,35,40)(H,36,39)
InChIKeySAOSESSJCJFOPF-UHFFFAOYSA-N
XLogP7.73
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136829380
6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136718230
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 4173010
4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695760
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691266
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573
6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903028
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 3962252) is N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)NCc2ccccc2)C(c2ccccc2Cl)C1.
What is the InChIKey of N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is SAOSESSJCJFOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4OS/c33-22-15-16-26-24(17-22)29(21-11-5-2-6-12-21)30(31(39)36-26)27-18-28(23-13-7-8-14-25(23)34)38(37-27)32(40)35-19-20-9-3-1-4-10-20/h1-17,28H,18-19H2,(H,35,40)(H,36,39).
What are the key properties of N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 583.54 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).