2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile

C21H18N4O2S — CID 40785577

IUPAC2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-7-9-15(10-8-13)25-20(27)16-5-3-4-6-18(16)24-21(25)28-12-19(26)17(11-22)14(2)23/h3-10,17,23H,12H2,1-2H3/b23-14+
InChIKeyZCFIIUPFTMHMFP-OEAKJJBVSA-N
MW390.47 g/mol
LogP3.53
Rot. Bonds6

About 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile

2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile (PubChem CID 40785577) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile
PubChem CID40785577
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-7-9-15(10-8-13)25-20(27)16-5-3-4-6-18(16)24-21(25)28-12-19(26)17(11-22)14(2)23/h3-10,17,23H,12H2,1-2H3/b23-14+
InChIKeyZCFIIUPFTMHMFP-OEAKJJBVSA-N
XLogP3.53
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950
2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 2340878
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile?
The IUPAC name of 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile (CID 40785577) is 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile.
What is the SMILES notation for 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile?
The canonical SMILES for 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile?
The InChIKey is ZCFIIUPFTMHMFP-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-7-9-15(10-8-13)25-20(27)16-5-3-4-6-18(16)24-21(25)28-12-19(26)17(11-22)14(2)23/h3-10,17,23H,12H2,1-2H3/b23-14+.
What are the key properties of 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile?
2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile has a molecular weight of 390.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 40785577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).