methyl 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamothioylcarbamoyl]benzoate CAS Name: 4-[[[[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H19N3O3S2 MolecularWeight: 413.51316

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H19N3O3S2/c1-11-3-8-14-15(10-21)18(28-16(14)9-11)23-20(27)22-17(24)12-4-6-13(7-5-12)19(25)26-2/h4-7,11H,3,8-9H2,1-2H3,(H2,22,23,24,27)/t11-/m0/s1