2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile

C22H15N3OS — CID 1288836

IUPAC2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H15N3OS/c23-14-16-8-4-5-9-17(16)15-27-22-24-20-13-7-6-12-19(20)21(26)25(22)18-10-2-1-3-11-18/h1-13H,15H2
InChIKeyOOEWAFJWTGJSIP-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.55
Rot. Bonds4

About 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile

2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 1288836) has the molecular formula C22H15N3OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID1288836
Molecular FormulaC22H15N3OS
Molecular Weight369.45 g/mol
Exact Mass369.09
IUPAC Name2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H15N3OS/c23-14-16-8-4-5-9-17(16)15-27-22-24-20-13-7-6-12-19(20)21(26)25(22)18-10-2-1-3-11-18/h1-13H,15H2
InChIKeyOOEWAFJWTGJSIP-UHFFFAOYSA-N
XLogP4.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3895934
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 123278008
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile (CID 1288836) is 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is OOEWAFJWTGJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS/c23-14-16-8-4-5-9-17(16)15-27-22-24-20-13-7-6-12-19(20)21(26)25(22)18-10-2-1-3-11-18/h1-13H,15H2.
What are the key properties of 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile?
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1288836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).