4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H21N5O3S — CID 55766995

IUPAC4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCCn4cccn4)c3)ccc2c1=O
InChIInChI=1S/C23H21N5O3S/c1-2-10-28-22(30)19-8-7-16(14-20(19)26-23(28)32)21(29)25-17-5-3-6-18(15-17)31-13-12-27-11-4-9-24-27/h2-9,11,14-15H,1,10,12-13H2,(H,25,29)(H,26,32)
InChIKeyWISPVJWPBVVAIM-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.77
Rot. Bonds8

About 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55766995) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55766995
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCCn4cccn4)c3)ccc2c1=O
InChIInChI=1S/C23H21N5O3S/c1-2-10-28-22(30)19-8-7-16(14-20(19)26-23(28)32)21(29)25-17-5-3-6-18(15-17)31-13-12-27-11-4-9-24-27/h2-9,11,14-15H,1,10,12-13H2,(H,25,29)(H,26,32)
InChIKeyWISPVJWPBVVAIM-UHFFFAOYSA-N
XLogP3.77
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-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

4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38670101
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515007
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55663419

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55766995) is 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(OCCn4cccn4)c3)ccc2c1=O.
What is the InChIKey of 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WISPVJWPBVVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-2-10-28-22(30)19-8-7-16(14-20(19)26-23(28)32)21(29)25-17-5-3-6-18(15-17)31-13-12-27-11-4-9-24-27/h2-9,11,14-15H,1,10,12-13H2,(H,25,29)(H,26,32).
What are the key properties of 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55766995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).