3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C23H19ClN2O2S — CID 42805887

IUPAC3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C23H19ClN2O2S/c1-15-11-12-17(24)13-20(15)26-22(27)18-8-4-5-9-19(18)25-23(26)29-14-16-7-3-6-10-21(16)28-2/h3-13H,14H2,1-2H3
InChIKeyXEOWWLAYWDEBFB-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.65
Rot. Bonds5

About 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 42805887) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID42805887
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C23H19ClN2O2S/c1-15-11-12-17(24)13-20(15)26-22(27)18-8-4-5-9-19(18)25-23(26)29-14-16-7-3-6-10-21(16)28-2/h3-13H,14H2,1-2H3
InChIKeyXEOWWLAYWDEBFB-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 46829185

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 42805887) is 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1ccccc1CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is XEOWWLAYWDEBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-11-12-17(24)13-20(15)26-22(27)18-8-4-5-9-19(18)25-23(26)29-14-16-7-3-6-10-21(16)28-2/h3-13H,14H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 422.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).