methyl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-3,5-dimethyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propylthiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H27BrN4O2S2 MolecularWeight: 499.48798

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCN3C(=C(C(=N3)C)Br)C

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCN3C(=C(C(=N3)C)Br)C

InChI

InChI=1S/C20H27BrN4O2S2/c1-11-6-7-14-15(10-11)29-18(16(14)19(26)27-4)23-20(28)22-8-5-9-25-13(3)17(21)12(2)24-25/h11H,5-10H2,1-4H3,(H2,22,23,28)