methyl 2-[(3-bromanyl-4-propoxy-phenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(3-bromanyl-4-propoxy-phenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(3-bromo-4-propoxy-benzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(3-bromo-4-propoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3-bromo-4-propoxy-benzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H23BrN2O4S2 MolecularWeight: 511.45232

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

InChI

InChI=1S/C21H23BrN2O4S2/c1-3-10-28-15-9-8-12(11-14(15)22)18(25)23-21(29)24-19-17(20(26)27-2)13-6-4-5-7-16(13)30-19/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,25,29)