3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C21H15BrN2O2S2 — CID 4273860

IUPAC3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C21H15BrN2O2S2/c22-19-11-10-18(28-19)17(25)13-27-21-23-16-9-5-4-8-15(16)20(26)24(21)12-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyVSQWUWJQSXZJOL-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.24
Rot. Bonds6

About 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 4273860) has the molecular formula C21H15BrN2O2S2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID4273860
Molecular FormulaC21H15BrN2O2S2
Molecular Weight471.40 g/mol
Exact Mass469.98
IUPAC Name3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C21H15BrN2O2S2/c22-19-11-10-18(28-19)17(25)13-27-21-23-16-9-5-4-8-15(16)20(26)24(21)12-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyVSQWUWJQSXZJOL-UHFFFAOYSA-N
XLogP5.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 2415419
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 2624336
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 7227457
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 4273860) is 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Br)s1.
What is the InChIKey of 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is VSQWUWJQSXZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2S2/c22-19-11-10-18(28-19)17(25)13-27-21-23-16-9-5-4-8-15(16)20(26)24(21)12-14-6-2-1-3-7-14/h1-11H,12-13H2.
What are the key properties of 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 471.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).