3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one

C17H13BrN2O2S — CID 15626519

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2S/c1-23-17-19-14-5-3-2-4-13(14)16(22)20(17)10-15(21)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyIZXMTZAUWMIDDL-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.76
Rot. Bonds4

About 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one

3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one (PubChem CID 15626519) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
PubChem CID15626519
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2S/c1-23-17-19-14-5-3-2-4-13(14)16(22)20(17)10-15(21)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyIZXMTZAUWMIDDL-UHFFFAOYSA-N
XLogP3.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
CID 2865024
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
3-phenacyl-2-(trichloromethyl)quinazolin-4-one
CID 1211503
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-propylquinazolin-4-one
CID 4253765
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
1,3-bis[2-(4-bromophenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 1040501
trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium
CID 57331409
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
CID 4068977
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one (CID 15626519) is 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one is CSc1nc2ccccc2c(=O)n1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one?
The InChIKey is IZXMTZAUWMIDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-23-17-19-14-5-3-2-4-13(14)16(22)20(17)10-15(21)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one has a molecular weight of 389.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 15626519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).