3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one

C21H21ClN2OS — CID 7191427

IUPAC3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2OS/c22-16-9-6-10-17(13-16)24-20(25)18-11-4-5-12-19(18)23-21(24)26-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyXYMABYRCCGFVGO-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.71
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one

3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one (PubChem CID 7191427) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
PubChem CID7191427
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2OS/c22-16-9-6-10-17(13-16)24-20(25)18-11-4-5-12-19(18)23-21(24)26-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyXYMABYRCCGFVGO-UHFFFAOYSA-N
XLogP5.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487
3-(3-chlorophenyl)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 25387920
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one (CID 7191427) is 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCC2CCCCC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
The InChIKey is XYMABYRCCGFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c22-16-9-6-10-17(13-16)24-20(25)18-11-4-5-12-19(18)23-21(24)26-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2.
What are the key properties of 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one?
3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one has a molecular weight of 384.93 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7191427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).