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

C24H19N3O2S — CID 9329493

IUPAC4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccccc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19N3O2S/c1-2-29-22-10-6-5-9-21(22)27-23(28)19-7-3-4-8-20(19)26-24(27)30-16-18-13-11-17(15-25)12-14-18/h3-14H,2,16H2,1H3
InChIKeyOWPPHSICFSSHPY-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.95
Rot. Bonds6

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

4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 9329493) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID9329493
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccccc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H19N3O2S/c1-2-29-22-10-6-5-9-21(22)27-23(28)19-7-3-4-8-20(19)26-24(27)30-16-18-13-11-17(15-25)12-14-18/h3-14H,2,16H2,1H3
InChIKeyOWPPHSICFSSHPY-UHFFFAOYSA-N
XLogP4.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 38869162
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 9329493) is 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is CCOc1ccccc1-n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OWPPHSICFSSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-2-29-22-10-6-5-9-21(22)27-23(28)19-7-3-4-8-20(19)26-24(27)30-16-18-13-11-17(15-25)12-14-18/h3-14H,2,16H2,1H3.
What are the key properties of 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 9329493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).