4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

C19H17N3OS — CID 7437989

IUPAC4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESCc1ccc(-n2c(SCCCC#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3OS/c1-14-8-10-15(11-9-14)22-18(23)16-6-2-3-7-17(16)21-19(22)24-13-5-4-12-20/h2-3,6-11H,4-5,13H2,1H3
InChIKeyGWOQUVJYXXAJOZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.09
Rot. Bonds5

About 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (PubChem CID 7437989) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
PubChem CID7437989
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESCc1ccc(-n2c(SCCCC#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3OS/c1-14-8-10-15(11-9-14)22-18(23)16-6-2-3-7-17(16)21-19(22)24-13-5-4-12-20/h2-3,6-11H,4-5,13H2,1H3
InChIKeyGWOQUVJYXXAJOZ-UHFFFAOYSA-N
XLogP4.09
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile
CID 40785577
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (CID 7437989) is 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is Cc1ccc(-n2c(SCCCC#N)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The InChIKey is GWOQUVJYXXAJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-14-8-10-15(11-9-14)22-18(23)16-6-2-3-7-17(16)21-19(22)24-13-5-4-12-20/h2-3,6-11H,4-5,13H2,1H3.
What are the key properties of 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile has a molecular weight of 335.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 7437989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).