3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C22H14FN3OS — CID 51365620

IUPAC3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H14FN3OS/c23-17-8-10-18(11-9-17)26-21(27)19-6-1-2-7-20(19)25-22(26)28-14-16-5-3-4-15(12-16)13-24/h1-12H,14H2
InChIKeyKWYWTLGQNQISDG-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.69
Rot. Bonds4

About 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 51365620) has the molecular formula C22H14FN3OS and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID51365620
Molecular FormulaC22H14FN3OS
Molecular Weight387.44 g/mol
Exact Mass387.08
IUPAC Name3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H14FN3OS/c23-17-8-10-18(11-9-17)26-21(27)19-6-1-2-7-20(19)25-22(26)28-14-16-5-3-4-15(12-16)13-24/h1-12H,14H2
InChIKeyKWYWTLGQNQISDG-UHFFFAOYSA-N
XLogP4.69
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 51365620) is 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is KWYWTLGQNQISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3OS/c23-17-8-10-18(11-9-17)26-21(27)19-6-1-2-7-20(19)25-22(26)28-14-16-5-3-4-15(12-16)13-24/h1-12H,14H2.
What are the key properties of 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 51365620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).