4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile

C22H15N3OS — CID 46664415

IUPAC4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H15N3OS/c23-14-16-10-12-18(13-11-16)25-21(26)19-8-4-5-9-20(19)24-22(25)27-15-17-6-2-1-3-7-17/h1-13H,15H2
InChIKeyYAMIGDQSULPJBI-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.55
Rot. Bonds4

About 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile

4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile (PubChem CID 46664415) has the molecular formula C22H15N3OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
PubChem CID46664415
Molecular FormulaC22H15N3OS
Molecular Weight369.45 g/mol
Exact Mass369.09
IUPAC Name4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H15N3OS/c23-14-16-10-12-18(13-11-16)25-21(26)19-8-4-5-9-20(19)24-22(25)27-15-17-6-2-1-3-7-17/h1-13H,15H2
InChIKeyYAMIGDQSULPJBI-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

3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
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
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493
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
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile?
The IUPAC name of 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile (CID 46664415) is 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile?
The canonical SMILES for 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile is N#Cc1ccc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile?
The InChIKey is YAMIGDQSULPJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS/c23-14-16-10-12-18(13-11-16)25-21(26)19-8-4-5-9-20(19)24-22(25)27-15-17-6-2-1-3-7-17/h1-13H,15H2.
What are the key properties of 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile?
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)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 4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile is sourced from PubChem (CID 46664415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).