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

C24H19N3OS — CID 3895934

IUPAC2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(Cn2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3OS/c1-17-10-12-18(13-11-17)15-27-23(28)21-8-4-5-9-22(21)26-24(27)29-16-20-7-3-2-6-19(20)14-25/h2-13H,15-16H2,1H3
InChIKeyKZPXRKIPNNXSQO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.92
Rot. Bonds5

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

2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 3895934) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID3895934
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(Cn2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3OS/c1-17-10-12-18(13-11-17)15-27-23(28)21-8-4-5-9-22(21)26-24(27)29-16-20-7-3-2-6-19(20)14-25/h2-13H,15-16H2,1H3
InChIKeyKZPXRKIPNNXSQO-UHFFFAOYSA-N
XLogP4.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 123278008
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 3895934) is 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is Cc1ccc(Cn2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is KZPXRKIPNNXSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-17-10-12-18(13-11-17)15-27-23(28)21-8-4-5-9-22(21)26-24(27)29-16-20-7-3-2-6-19(20)14-25/h2-13H,15-16H2,1H3.
What are the key properties of 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 397.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).