N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide

C21H21N3O3S — CID 4750859

IUPACN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=S
InChIInChI=1S/C21H21N3O3S/c1-3-13-23-20(26)17-7-5-6-8-18(17)24(21(23)28)14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25)
InChIKeyXJJGVIUZTRMNSE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.76
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide

N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide (PubChem CID 4750859) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide
PubChem CID4750859
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=S
InChIInChI=1S/C21H21N3O3S/c1-3-13-23-20(26)17-7-5-6-8-18(17)24(21(23)28)14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25)
InChIKeyXJJGVIUZTRMNSE-UHFFFAOYSA-N
XLogP3.76
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 17147912
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 22429763
N-(4-ethoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195260
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
CID 46254565
N-(4-methoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502403
methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
CID 163322958
ethyl 2-(2,4-dioxo-3-prop-2-enylquinazolin-1-yl)acetate
CID 97035556
N-(4-ethoxyphenyl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 3460449
3-[4-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenoxy]propanamide
CID 55840369

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide (CID 4750859) is N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide is C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=S.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide?
The InChIKey is XJJGVIUZTRMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-13-23-20(26)17-7-5-6-8-18(17)24(21(23)28)14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide?
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide is sourced from PubChem (CID 4750859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).