methyl 3-[2-[3-[(4-oxidanylidene-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-7-yl)carbonylamino]phenyl]ethynyl]benzoate

Systemtic Name: methyl 3-[2-[3-[(4-oxidanylidene-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-7-yl)carbonylamino]phenyl]ethynyl]benzoate Openeye Name: methyl 3-[2-[3-[(3-allyl-4-oxo-2-thioxo-1H-quinazoline-7-carbonyl)amino]phenyl]ethynyl]benzoate CAS Name: 3-[2-[3-[[oxo-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-7-yl)methyl]amino]phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 3-[2-[3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]phenyl]ethynyl]benzoate Traditional Name: 3-[2-[3-[(3-allyl-4-keto-2-thioxo-1H-quinazoline-7-carbonyl)amino]phenyl]ethynyl]benzoic acid methyl ester Formula: C28H21N3O4S MolecularWeight: 495.54904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C#CC2=CC(=CC=C2)NC(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC=C

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C#CC2=CC(=CC=C2)NC(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC=C

InChI

InChI=1S/C28H21N3O4S/c1-3-14-31-26(33)23-13-12-20(17-24(23)30-28(31)36)25(32)29-22-9-5-7-19(16-22)11-10-18-6-4-8-21(15-18)27(34)35-2/h3-9,12-13,15-17H,1,14H2,2H3,(H,29,32)(H,30,36)