1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide

C17H15BrN2O2S — CID 51059142

IUPAC1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide
SMILESBr.Cn1c(=O)nc(SCC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2S.BrH/c1-19-14-10-6-5-9-13(14)16(18-17(19)21)22-11-15(20)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H
InChIKeyYRLKSXLDXRWKDJ-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.49
Rot. Bonds4

About 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide

1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide (PubChem CID 51059142) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide.

Molecular Properties

Compound Name1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide
PubChem CID51059142
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide
SMILESBr.Cn1c(=O)nc(SCC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2S.BrH/c1-19-14-10-6-5-9-13(14)16(18-17(19)21)22-11-15(20)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H
InChIKeyYRLKSXLDXRWKDJ-UHFFFAOYSA-N
XLogP3.49
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-((1-(2-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578749
3-((2-oxo-2-(p-tolyl)ethyl)thio)-1-(p-tolyl)pyrazin-2(1H)-one
CID 42585144
1-(4-Fluorophenyl)-3-[(2-oxo-2-phenylethyl)sulfanyl]-1,2-dihydropyrazin-2-one
CID 16824557
1-(4-Fluorophenyl)-3-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,2-dihydropyrazin-2-one
CID 16824559
1-(3-Fluorophenyl)-3-[(2-oxo-2-phenylethyl)sulfanyl]-1,2-dihydropyrazin-2-one
CID 16824592
3-((2-(4-fluorophenyl)-2-oxoethyl)thio)-1-(p-tolyl)pyrazin-2(1H)-one
CID 16956683
1-(3-Fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 20941786
1-(4-Fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 20941820
Ethyl 1-benzoyl-2-cyano-4-phenyl-1,2-dihydro-2-quinazolinecarbodithioate
CID 11836722
1-(3,4-Difluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 7386636
1-(3-fluoro-4-methylphenyl)-3-((2-oxo-2-phenylethyl)thio)pyrazin-2(1H)-one
CID 18579468
1-(3-fluoro-4-methylphenyl)-3-((2-(4-fluorophenyl)-2-oxoethyl)thio)pyrazin-2(1H)-one
CID 18579469

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide?
The IUPAC name of 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide (CID 51059142) is 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide.
What is the SMILES notation for 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide?
The canonical SMILES for 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide is Br.Cn1c(=O)nc(SCC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide?
The InChIKey is YRLKSXLDXRWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S.BrH/c1-19-14-10-6-5-9-13(14)16(18-17(19)21)22-11-15(20)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H.
What are the key properties of 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide?
1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide has a molecular weight of 391.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenacylsulfanylquinazolin-2-one;hydrobromide is sourced from PubChem (CID 51059142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).