7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one

C20H19ClN2O2S — CID 46794726

IUPAC7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
SMILESCC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C20H19ClN2O2S/c1-11-6-5-7-18(12(11)2)23-19(25)16-9-8-15(21)10-17(16)22-20(23)26-14(4)13(3)24/h5-10,14H,1-4H3
InChIKeyKFBRLXHPTUUEQH-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.73
Rot. Bonds4

About 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one

7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one (PubChem CID 46794726) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
PubChem CID46794726
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
SMILESCC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C20H19ClN2O2S/c1-11-6-5-7-18(12(11)2)23-19(25)16-9-8-15(21)10-17(16)22-20(23)26-14(4)13(3)24/h5-10,14H,1-4H3
InChIKeyKFBRLXHPTUUEQH-UHFFFAOYSA-N
XLogP4.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55494302
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 42980062
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 42984840
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 35191278
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 42986269
3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid
CID 26918041
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 45351635
methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 41467132

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one (CID 46794726) is 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one is CC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one?
The InChIKey is KFBRLXHPTUUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-11-6-5-7-18(12(11)2)23-19(25)16-9-8-15(21)10-17(16)22-20(23)26-14(4)13(3)24/h5-10,14H,1-4H3.
What are the key properties of 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one?
7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one has a molecular weight of 386.90 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 46794726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).