3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one

C22H23ClN2OS — CID 7853586

IUPAC3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
SMILESCc1c(Cl)cccc1-n1c(SCC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN2OS/c1-15-18(23)11-7-13-20(15)25-21(26)17-10-5-6-12-19(17)24-22(25)27-14-16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14H2,1H3
InChIKeyNRLVOEWMNZSGDY-UHFFFAOYSA-N
MW398.96 g/mol
LogP6.02
Rot. Bonds4

About 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one

3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one (PubChem CID 7853586) has the molecular formula C22H23ClN2OS and a molecular weight of 398.96 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
PubChem CID7853586
Molecular FormulaC22H23ClN2OS
Molecular Weight398.96 g/mol
Exact Mass398.12
IUPAC Name3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
SMILESCc1c(Cl)cccc1-n1c(SCC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN2OS/c1-15-18(23)11-7-13-20(15)25-21(26)17-10-5-6-12-19(17)24-22(25)27-14-16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14H2,1H3
InChIKeyNRLVOEWMNZSGDY-UHFFFAOYSA-N
XLogP6.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7191427
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 2435981
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 60564067
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
3-(3-chloro-2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23936645
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41355483
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
CID 16538336
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8911153

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one (CID 7853586) is 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one is Cc1c(Cl)cccc1-n1c(SCC2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The InChIKey is NRLVOEWMNZSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2OS/c1-15-18(23)11-7-13-20(15)25-21(26)17-10-5-6-12-19(17)24-22(25)27-14-16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14H2,1H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one has a molecular weight of 398.96 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7853586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).