3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one

C17H15ClN2O2S — CID 2595488

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(SC)nc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O2S/c1-10-8-14(15(22-2)9-12(10)18)20-16(21)11-6-4-5-7-13(11)19-17(20)23-3/h4-9H,1-3H3
InChIKeyTWHVPUFYPAUIMS-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.08
Rot. Bonds3

About 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one

3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one (PubChem CID 2595488) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
PubChem CID2595488
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(SC)nc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O2S/c1-10-8-14(15(22-2)9-12(10)18)20-16(21)11-6-4-5-7-13(11)19-17(20)23-3/h4-9H,1-3H3
InChIKeyTWHVPUFYPAUIMS-UHFFFAOYSA-N
XLogP4.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298
methyl (2R)-2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 7214507
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 4782023
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567520
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16503573
(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
CID 2568266
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2651882

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one (CID 2595488) is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one is COc1cc(Cl)c(C)cc1-n1c(SC)nc2ccccc2c1=O.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one?
The InChIKey is TWHVPUFYPAUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-10-8-14(15(22-2)9-12(10)18)20-16(21)11-6-4-5-7-13(11)19-17(20)23-3/h4-9H,1-3H3.
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one?
3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one has a molecular weight of 346.84 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 2595488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).