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

C22H14FN3OS — CID 4011950

IUPAC4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14FN3OS/c23-17-9-11-18(12-10-17)26-21(27)19-3-1-2-4-20(19)25-22(26)28-14-16-7-5-15(13-24)6-8-16/h1-12H,14H2
InChIKeyCEKHYDLAZRJUEC-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.69
Rot. Bonds4

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

4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 4011950) has the molecular formula C22H14FN3OS and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID4011950
Molecular FormulaC22H14FN3OS
Molecular Weight387.44 g/mol
Exact Mass387.08
IUPAC Name4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14FN3OS/c23-17-9-11-18(12-10-17)26-21(27)19-3-1-2-4-20(19)25-22(26)28-14-16-7-5-15(13-24)6-8-16/h1-12H,14H2
InChIKeyCEKHYDLAZRJUEC-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

4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 4011950) is 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CEKHYDLAZRJUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3OS/c23-17-9-11-18(12-10-17)26-21(27)19-3-1-2-4-20(19)25-22(26)28-14-16-7-5-15(13-24)6-8-16/h1-12H,14H2.
What are the key properties of 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
4-[[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 4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4011950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).