2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one

C21H20F2N2OS — CID 7845486

IUPAC2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCC2)n1-c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2OS/c22-15-10-11-19(17(23)12-15)25-20(26)16-8-4-5-9-18(16)24-21(25)27-13-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2
InChIKeyICNAZCVNNPRWCC-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.34
Rot. Bonds4

About 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one

2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one (PubChem CID 7845486) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
PubChem CID7845486
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCC2)n1-c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2OS/c22-15-10-11-19(17(23)12-15)25-20(26)16-8-4-5-9-18(16)24-21(25)27-13-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2
InChIKeyICNAZCVNNPRWCC-UHFFFAOYSA-N
XLogP5.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42973964
3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7191427
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 27914582
N-(cyclohexylmethyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588869
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532203
N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4817191
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 3631266

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one (CID 7845486) is 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(SCC2CCCCC2)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one?
The InChIKey is ICNAZCVNNPRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c22-15-10-11-19(17(23)12-15)25-20(26)16-8-4-5-9-18(16)24-21(25)27-13-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2.
What are the key properties of 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one?
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one has a molecular weight of 386.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 7845486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).