4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C24H19N3O2S — CID 5138655

IUPAC4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19N3O2S/c1-16-7-12-22(29-2)21(13-16)27-23(28)19-5-3-4-6-20(19)26-24(27)30-15-18-10-8-17(14-25)9-11-18/h3-13H,15H2,1-2H3
InChIKeyBZOWHQBHIOSRIL-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.87
Rot. Bonds5

About 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 5138655) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID5138655
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19N3O2S/c1-16-7-12-22(29-2)21(13-16)27-23(28)19-5-3-4-6-20(19)26-24(27)30-15-18-10-8-17(14-25)9-11-18/h3-13H,15H2,1-2H3
InChIKeyBZOWHQBHIOSRIL-UHFFFAOYSA-N
XLogP4.87
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9329449
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 5138655) is 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(C)cc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BZOWHQBHIOSRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-16-7-12-22(29-2)21(13-16)27-23(28)19-5-3-4-6-20(19)26-24(27)30-15-18-10-8-17(14-25)9-11-18/h3-13H,15H2,1-2H3.
What are the key properties of 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 5138655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).