(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide

C27H25N5S — CID 96535904

IUPAC(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1cccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C27H25N5S/c1-19-6-5-9-21(16-19)24-18-26(22-10-11-23-25(17-22)29-15-14-28-23)32(31-24)27(33)30-13-12-20-7-3-2-4-8-20/h2-11,14-17,26H,12-13,18H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyMAGCYQCTIFMMJV-SANMLTNESA-N
MW451.60 g/mol
LogP5.21
Rot. Bonds5

About (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide

(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 96535904) has the molecular formula C27H25N5S and a molecular weight of 451.60 g/mol. Its IUPAC name is (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID96535904
Molecular FormulaC27H25N5S
Molecular Weight451.60 g/mol
Exact Mass451.18
IUPAC Name(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1cccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C27H25N5S/c1-19-6-5-9-21(16-19)24-18-26(22-10-11-23-25(17-22)29-15-14-28-23)32(31-24)27(33)30-13-12-20-7-3-2-4-8-20/h2-11,14-17,26H,12-13,18H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyMAGCYQCTIFMMJV-SANMLTNESA-N
XLogP5.21
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide with MolForge

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Related Compounds

(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789502
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
(3R)-5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789485
1-[(3R)-5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 52791231
5-(4-methoxyphenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040860
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
5-(4-fluorophenyl)-N-(2-phenylethyl)-3-quinoxalin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 119040869
(3-methoxyphenyl)-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)methanone
CID 17498000
1-[(3S)-5-(3-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 97092937
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 42108901

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide (CID 96535904) is (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1cccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)c1.
What is the InChIKey of (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MAGCYQCTIFMMJV-SANMLTNESA-N. The full InChI is InChI=1S/C27H25N5S/c1-19-6-5-9-21(16-19)24-18-26(22-10-11-23-25(17-22)29-15-14-28-23)32(31-24)27(33)30-13-12-20-7-3-2-4-8-20/h2-11,14-17,26H,12-13,18H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 451.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-methylphenyl)-N-(2-phenylethyl)-3-quinoxalin-6-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 96535904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).