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

C27H25N5OS — CID 119040860

IUPAC5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1
InChIInChI=1S/C27H25N5OS/c1-33-21-13-11-20(12-14-21)24-17-26(25-18-29-22-9-5-6-10-23(22)30-25)32(31-24)27(34)28-16-15-19-7-3-2-4-8-19/h2-14,18,26H,15-17H2,1H3,(H,28,34)
InChIKeyKUXHIXWWTWXLHG-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.91
Rot. Bonds6

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

5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 119040860) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID119040860
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1
InChIInChI=1S/C27H25N5OS/c1-33-21-13-11-20(12-14-21)24-17-26(25-18-29-22-9-5-6-10-23(22)30-25)32(31-24)27(34)28-16-15-19-7-3-2-4-8-19/h2-14,18,26H,15-17H2,1H3,(H,28,34)
InChIKeyKUXHIXWWTWXLHG-UHFFFAOYSA-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'}

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Related Compounds

5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040869
(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789485
(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789502
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
CID 96535904
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
1-[(3R)-3-quinoxalin-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100658606
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 99661032
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 98151704

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 119040860) is 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)NCCc3ccccc3)C(c3cnc4ccccc4n3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KUXHIXWWTWXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-33-21-13-11-20(12-14-21)24-17-26(25-18-29-22-9-5-6-10-23(22)30-25)32(31-24)27(34)28-16-15-19-7-3-2-4-8-19/h2-14,18,26H,15-17H2,1H3,(H,28,34).
What are the key properties of 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-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 5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 119040860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).