6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C22H14BrClN2O2S — CID 2983129

IUPAC6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O2S/c23-15-8-11-19-18(12-15)21(28)26(17-4-2-1-3-5-17)22(25-19)29-13-20(27)14-6-9-16(24)10-7-14/h1-12H,13H2
InChIKeyHXMSMIVKKYTLTD-UHFFFAOYSA-N
MW485.79 g/mol
LogP5.78
Rot. Bonds5

About 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 2983129) has the molecular formula C22H14BrClN2O2S and a molecular weight of 485.79 g/mol. Its IUPAC name is 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID2983129
Molecular FormulaC22H14BrClN2O2S
Molecular Weight485.79 g/mol
Exact Mass483.96
IUPAC Name6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O2S/c23-15-8-11-19-18(12-15)21(28)26(17-4-2-1-3-5-17)22(25-19)29-13-20(27)14-6-9-16(24)10-7-14/h1-12H,13H2
InChIKeyHXMSMIVKKYTLTD-UHFFFAOYSA-N
XLogP5.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 7876774
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763
7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
CID 23992941
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155501
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 2983129) is 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is HXMSMIVKKYTLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O2S/c23-15-8-11-19-18(12-15)21(28)26(17-4-2-1-3-5-17)22(25-19)29-13-20(27)14-6-9-16(24)10-7-14/h1-12H,13H2.
What are the key properties of 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 485.79 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 2983129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).