methyl (6R)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl (6R)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6R)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-2-[[[(1,3-diphenyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6R)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-2-[(1,3-diphenylpyrazol-4-yl)methylthiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C28H28N4O2S2 MolecularWeight: 516.67752

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H28N4O2S2/c1-18-13-14-22-23(15-18)36-26(24(22)27(33)34-2)30-28(35)29-16-20-17-32(21-11-7-4-8-12-21)31-25(20)19-9-5-3-6-10-19/h3-12,17-18H,13-16H2,1-2H3,(H2,29,30,35)/t18-/m1/s1