3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxidanylidene-2-sulfanylidene-1H-quinazoline-7-carboxamide

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxidanylidene-2-sulfanylidene-1H-quinazoline-7-carboxamide Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-methylpropyl]-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide Traditional Name: 4-keto-N-[(1S)-1-methylpropyl]-3-piperonyl-2-thioxo-1H-quinazoline-7-carboxamide Formula: C21H21N3O4S MolecularWeight: 411.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC[C@H](C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21N3O4S/c1-3-12(2)22-19(25)14-5-6-15-16(9-14)23-21(29)24(20(15)26)10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,29)/t12-/m0/s1