4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide

C19H16BrN3O2S — CID 78376279

IUPAC4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1
InChIInChI=1S/C19H16BrN3O2S/c1-2-9-21-17(24)13-5-3-12(4-6-13)11-23-18(25)15-10-14(20)7-8-16(15)22-19(23)26/h2-8,10,15H,1,9,11H2,(H,21,24)
InChIKeyZNWNHEHSVGDSPQ-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.14
Rot. Bonds5

About 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide

4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 78376279) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID78376279
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1
InChIInChI=1S/C19H16BrN3O2S/c1-2-9-21-17(24)13-5-3-12(4-6-13)11-23-18(25)15-10-14(20)7-8-16(15)22-19(23)26/h2-8,10,15H,1,9,11H2,(H,21,24)
InChIKeyZNWNHEHSVGDSPQ-UHFFFAOYSA-N
XLogP3.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
CID 78356574
ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 78418333
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylbutanamide
CID 78379150
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
CID 78316915
N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
CID 78342119
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide
CID 156590458
3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341957
4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 78377334
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide (CID 78376279) is 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is ZNWNHEHSVGDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-2-9-21-17(24)13-5-3-12(4-6-13)11-23-18(25)15-10-14(20)7-8-16(15)22-19(23)26/h2-8,10,15H,1,9,11H2,(H,21,24).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 430.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 78376279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).