methyl 2-(3,4-dihydro-1H-isoquinolin-2-ylcarbothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-(3,4-dihydro-1H-isoquinolin-2-ylcarbothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)thiophene-3-carboxylate CAS Name: 2-[[3,4-dihydro-1H-isoquinolin-2-yl(sulfanylidene)methyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)thiophene-3-carboxylic acid methyl ester Formula: C23H22N2O2S2 MolecularWeight: 422.56298

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCC4=CC=CC=C4C3

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H22N2O2S2/c1-27-22(26)20-14-19(13-16-7-3-2-4-8-16)29-21(20)24-23(28)25-12-11-17-9-5-6-10-18(17)15-25/h2-10,14H,11-13,15H2,1H3,(H,24,28)