4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile

C26H19N3OS — CID 71625055

IUPAC4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C26H19N3OS/c1-28-22-10-6-5-9-21(22)26(30)29(20-7-3-2-4-8-20)25(28)24-16-15-23(31-24)19-13-11-18(17-27)12-14-19/h2-16,25H,1H3
InChIKeySPFJDFRPFTWOKP-UHFFFAOYSA-N
MW421.53 g/mol
LogP6.08
Rot. Bonds3

About 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile

4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile (PubChem CID 71625055) has the molecular formula C26H19N3OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile
PubChem CID71625055
Molecular FormulaC26H19N3OS
Molecular Weight421.53 g/mol
Exact Mass421.12
IUPAC Name4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C26H19N3OS/c1-28-22-10-6-5-9-21(22)26(30)29(20-7-3-2-4-8-20)25(28)24-16-15-23(31-24)19-13-11-18(17-27)12-14-19/h2-16,25H,1H3
InChIKeySPFJDFRPFTWOKP-UHFFFAOYSA-N
XLogP6.08
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide
CID 152375216
1,3-Dimethyl-2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 647507
2-(5-methylthiophen-2-yl)-2,3-dihydroquinazolin-4(1H)-one
CID 300571
1-methyl-2-(5-methylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one
CID 71624231
2-(5-ethylthiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
CID 71624349
1-methyl-2-(5-methylsulfanylthiophen-2-yl)-3-phenyl-2H-quinazolin-4-one
CID 71624806
2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
CID 71624807
1-methyl-3-phenyl-2-(5-phenylthiophen-2-yl)-2H-quinazolin-4-one
CID 71624922
3-(2-chlorophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
CID 71625303
3-(2-iodophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
CID 71625304
1-methyl-3-(2-methylsulfanylphenyl)-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
CID 71625306
3-(2-fluorophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
CID 71625423

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile (CID 71625055) is 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile is CN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile?
The InChIKey is SPFJDFRPFTWOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3OS/c1-28-22-10-6-5-9-21(22)26(30)29(20-7-3-2-4-8-20)25(28)24-16-15-23(31-24)19-13-11-18(17-27)12-14-19/h2-16,25H,1H3.
What are the key properties of 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile?
4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile has a molecular weight of 421.53 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 71625055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).