6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one

C16H12BrN3OS — CID 177325708

IUPAC6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one
SMILESC=CCSc1nc2ccc(Br)cc2c(=O)n1-c1cccnc1
InChIInChI=1S/C16H12BrN3OS/c1-2-8-22-16-19-14-6-5-11(17)9-13(14)15(21)20(16)12-4-3-7-18-10-12/h2-7,9-10H,1,8H2
InChIKeyWNIPNMKDPYXXER-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.82
Rot. Bonds4

About 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one

6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one (PubChem CID 177325708) has the molecular formula C16H12BrN3OS and a molecular weight of 374.26 g/mol. Its IUPAC name is 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one
PubChem CID177325708
Molecular FormulaC16H12BrN3OS
Molecular Weight374.26 g/mol
Exact Mass372.99
IUPAC Name6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one
SMILESC=CCSc1nc2ccc(Br)cc2c(=O)n1-c1cccnc1
InChIInChI=1S/C16H12BrN3OS/c1-2-8-22-16-19-14-6-5-11(17)9-13(14)15(21)20(16)12-4-3-7-18-10-12/h2-7,9-10H,1,8H2
InChIKeyWNIPNMKDPYXXER-UHFFFAOYSA-N
XLogP3.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-phenyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 177325805
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
CID 177325801
2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetonitrile
CID 17403779
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 7876774
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
6-bromo-3-(3-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 2981621
methyl 2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetate
CID 17403778
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126319305
N-[(2S)-3-methylbutan-2-yl]-2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetamide
CID 40584082

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one?
The IUPAC name of 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one (CID 177325708) is 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one is C=CCSc1nc2ccc(Br)cc2c(=O)n1-c1cccnc1.
What is the InChIKey of 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one?
The InChIKey is WNIPNMKDPYXXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS/c1-2-8-22-16-19-14-6-5-11(17)9-13(14)15(21)20(16)12-4-3-7-18-10-12/h2-7,9-10H,1,8H2.
What are the key properties of 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one?
6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one has a molecular weight of 374.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one is sourced from PubChem (CID 177325708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).