N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H17N3O2S — CID 4982807

IUPACN-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H17N3O2S/c1-2-10-22-18(24)15-9-8-14(11-16(15)21-19(22)25)17(23)20-12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,20,23)(H,21,25)
InChIKeyCZGWNOVYKITPEG-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.18
Rot. Bonds5

About N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4982807) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4982807
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H17N3O2S/c1-2-10-22-18(24)15-9-8-14(11-16(15)21-19(22)25)17(23)20-12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,20,23)(H,21,25)
InChIKeyCZGWNOVYKITPEG-UHFFFAOYSA-N
XLogP3.18
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide 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

N-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4983183
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55722381
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515007
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359
2,4-dioxo-N-(2-phenylethyl)-3-prop-2-enyl-1H-quinazoline-7-carboxamide
CID 3297643
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 87020530
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24672819

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4982807) is N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O.
What is the InChIKey of N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is CZGWNOVYKITPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-10-22-18(24)15-9-8-14(11-16(15)21-19(22)25)17(23)20-12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,20,23)(H,21,25).
What are the key properties of N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4982807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).