2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C21H20N4OS — CID 7268873

IUPAC2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)nc(C)c2c1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-18-17(12-14)15(2)23-21(24-18)27-13-20(26)25-19(10-11-22-25)16-6-4-3-5-7-16/h3-9,11-12,19H,10,13H2,1-2H3/t19-/m0/s1
InChIKeyHKWPLPSXXYKFJQ-IBGZPJMESA-N
MW376.49 g/mol
LogP4.30
Rot. Bonds4

About 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7268873) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7268873
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)nc(C)c2c1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-18-17(12-14)15(2)23-21(24-18)27-13-20(26)25-19(10-11-22-25)16-6-4-3-5-7-16/h3-9,11-12,19H,10,13H2,1-2H3/t19-/m0/s1
InChIKeyHKWPLPSXXYKFJQ-IBGZPJMESA-N
XLogP4.30
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950462
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93488549
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950909
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 25344209
2-(4,7-dimethylquinazolin-2-yl)sulfanylacetamide
CID 25249525
2-(4-methylpiperazin-1-yl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 69478677
CID 131869061
CID 131869061
1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 43864559
[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate
CID 3804860
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
2-[[2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93488558
1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7426655

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 7268873) is 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc2nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)nc(C)c2c1.
What is the InChIKey of 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HKWPLPSXXYKFJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-8-9-18-17(12-14)15(2)23-21(24-18)27-13-20(26)25-19(10-11-22-25)16-6-4-3-5-7-16/h3-9,11-12,19H,10,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 376.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7268873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).