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

C23H14N4OS — CID 51283546

IUPAC3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H14N4OS/c24-13-16-8-10-19(11-9-16)27-22(28)20-6-1-2-7-21(20)26-23(27)29-15-18-5-3-4-17(12-18)14-25/h1-12H,15H2
InChIKeyGBQFJKGEEUIZLL-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.42
Rot. Bonds4

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

3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 51283546) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID51283546
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H14N4OS/c24-13-16-8-10-19(11-9-16)27-22(28)20-6-1-2-7-21(20)26-23(27)29-15-18-5-3-4-17(12-18)14-25/h1-12H,15H2
InChIKeyGBQFJKGEEUIZLL-UHFFFAOYSA-N
XLogP4.42
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile 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-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466922
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 51283546) is 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is GBQFJKGEEUIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS/c24-13-16-8-10-19(11-9-16)27-22(28)20-6-1-2-7-21(20)26-23(27)29-15-18-5-3-4-17(12-18)14-25/h1-12H,15H2.
What are the key properties of 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 394.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 51283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).