ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate

Systemtic Name: ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate Openeye Name: ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate CAS Name: 2-[(carbamothioylamino)methyl]-5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate Traditional Name: 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methyl-2-(thioureidomethyl)-1,4-dihydropyridine-3-carboxylic acid ethyl ester Formula: C20H22N4O4S MolecularWeight: 414.47808

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCCO3)C#N)C)CNC(=S)N

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCCO3)C#N)C)CNC(=S)N

InChI

InChI=1S/C20H22N4O4S/c1-3-26-19(25)17-14(10-23-20(22)29)24-11(2)13(9-21)16(17)12-5-4-6-15-18(12)28-8-7-27-15/h4-6,16,24H,3,7-8,10H2,1-2H3,(H3,22,23,29)