methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-[1-oxidanylidene-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanyl-quinazoline-7-carboxylate

Systemtic Name: methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-[1-oxidanylidene-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanyl-quinazoline-7-carboxylate Openeye Name: methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[1-(3-pyridylmethylcarbamoyl)propylsulfanyl]quinazoline-7-carboxylate CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[[1-oxo-1-(3-pyridinylmethylamino)butan-2-yl]thio]-7-quinazolinecarboxylic acid methyl ester IUPAC Name: methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate Traditional Name: 4-keto-3-piperonyl-2-[1-(3-pyridylmethylcarbamoyl)propylthio]quinazoline-7-carboxylic acid methyl ester Formula: C28H26N4O6S MolecularWeight: 546.59424

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NCC1=CN=CC=C1)SC2=NC3=C(C=CC(=C3)C(=O)OC)C(=O)N2CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC(C(=O)NCC1=CN=CC=C1)SC2=NC3=C(C=CC(=C3)C(=O)OC)C(=O)N2CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H26N4O6S/c1-3-24(25(33)30-14-18-5-4-10-29-13-18)39-28-31-21-12-19(27(35)36-2)7-8-20(21)26(34)32(28)15-17-6-9-22-23(11-17)38-16-37-22/h4-13,24H,3,14-16H2,1-2H3,(H,30,33)