(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide

C27H25N5OS — CID 95789485

IUPAC(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1
InChIInChI=1S/C27H25N5OS/c1-33-21-12-10-20(11-13-21)24-18-25(22-8-5-9-23-26(22)29-17-16-28-23)32(31-24)27(34)30-15-14-19-6-3-2-4-7-19/h2-13,16-17,25H,14-15,18H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeyUZGJUKVCNXFBGG-RUZDIDTESA-N
MW467.60 g/mol
LogP4.91
Rot. Bonds6

About (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide

(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 95789485) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID95789485
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1
InChIInChI=1S/C27H25N5OS/c1-33-21-12-10-20(11-13-21)24-18-25(22-8-5-9-23-26(22)29-17-16-28-23)32(31-24)27(34)30-15-14-19-6-3-2-4-7-19/h2-13,16-17,25H,14-15,18H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeyUZGJUKVCNXFBGG-RUZDIDTESA-N
XLogP4.91
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789502
5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040860
(3S)-N,5-diphenyl-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789496
(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
CID 96535904
5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040869
4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95789605
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide (CID 95789485) is (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1.
What is the InChIKey of (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UZGJUKVCNXFBGG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5OS/c1-33-21-12-10-20(11-13-21)24-18-25(22-8-5-9-23-26(22)29-17-16-28-23)32(31-24)27(34)30-15-14-19-6-3-2-4-7-19/h2-13,16-17,25H,14-15,18H2,1H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 467.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 95789485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).