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

Systemtic Name: methyl 2-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(3-bromo-4-butoxy-benzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(3-bromo-4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3-bromo-4-butoxy-benzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H25BrN2O4S2 MolecularWeight: 525.4789

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

InChI

InChI=1S/C22H25BrN2O4S2/c1-3-4-11-29-16-10-9-13(12-15(16)23)19(26)24-22(30)25-20-18(21(27)28-2)14-7-5-6-8-17(14)31-20/h9-10,12H,3-8,11H2,1-2H3,(H2,24,25,26,30)