N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H19N3O3S — CID 5128415

IUPACN-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCC)cc3)ccc2c1=O
InChIInChI=1S/C20H19N3O3S/c1-3-11-23-19(25)16-10-5-13(12-17(16)22-20(23)27)18(24)21-14-6-8-15(9-7-14)26-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,24)(H,22,27)
InChIKeyCDJQSAXQXJOHTJ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.90
Rot. Bonds6

About N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 5128415) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID5128415
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCC)cc3)ccc2c1=O
InChIInChI=1S/C20H19N3O3S/c1-3-11-23-19(25)16-10-5-13(12-17(16)22-20(23)27)18(24)21-14-6-8-15(9-7-14)26-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,24)(H,22,27)
InChIKeyCDJQSAXQXJOHTJ-UHFFFAOYSA-N
XLogP3.90
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55766995
4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38670101
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47090193
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245447
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 5128415) is N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCC)cc3)ccc2c1=O.
What is the InChIKey of N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is CDJQSAXQXJOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-11-23-19(25)16-10-5-13(12-17(16)22-20(23)27)18(24)21-14-6-8-15(9-7-14)26-4-2/h3,5-10,12H,1,4,11H2,2H3,(H,21,24)(H,22,27).
What are the key properties of N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 5128415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).