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

Systemtic Name: methyl 2-[3-(4-bromanyl-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-3-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylthiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H23BrN4O2S2 MolecularWeight: 471.43482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1Br)CCCNC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC1=NN(C=C1Br)CCCNC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C18H23BrN4O2S2/c1-11-13(19)10-23(22-11)9-5-8-20-18(26)21-16-15(17(24)25-2)12-6-3-4-7-14(12)27-16/h10H,3-9H2,1-2H3,(H2,20,21,26)