ethyl (6R)-6-methyl-2-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl (6R)-6-methyl-2-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6R)-6-methyl-2-[(4-methyl-1,4-diazepan-4-ium-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[(4-methyl-1,4-diazepan-4-ium-1-yl)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6R)-6-methyl-2-[(4-methyl-1,4-diazepan-4-ium-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-6-methyl-2-[(4-methyl-1,4-diazepan-4-ium-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C19H30N3O2S2+ MolecularWeight: 396.5904

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=S)N3CCC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=S)N3CCC[NH+](CC3)C

InChI

InChI=1S/C19H29N3O2S2/c1-4-24-18(23)16-14-7-6-13(2)12-15(14)26-17(16)20-19(25)22-9-5-8-21(3)10-11-22/h13H,4-12H2,1-3H3,(H,20,25)/p+1/t13-/m1/s1