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

C23H17N3O2S — CID 3926131

IUPAC2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1cccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17N3O2S/c1-28-19-10-6-9-18(13-19)26-22(27)20-11-4-5-12-21(20)25-23(26)29-15-17-8-3-2-7-16(17)14-24/h2-13H,15H2,1H3
InChIKeyIVGYFHYPLLDFTP-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.56
Rot. Bonds5

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

2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 3926131) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID3926131
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1cccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17N3O2S/c1-28-19-10-6-9-18(13-19)26-22(27)20-11-4-5-12-21(20)25-23(26)29-15-17-8-3-2-7-16(17)14-24/h2-13H,15H2,1H3
InChIKeyIVGYFHYPLLDFTP-UHFFFAOYSA-N
XLogP4.56
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 3926131) is 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is COc1cccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is IVGYFHYPLLDFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-28-19-10-6-9-18(13-19)26-22(27)20-11-4-5-12-21(20)25-23(26)29-15-17-8-3-2-7-16(17)14-24/h2-13H,15H2,1H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 399.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3926131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).