methyl 2-[[3-(3-bromanyl-4-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[3-(3-bromanyl-4-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[3-(3-bromo-4-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-(3-bromo-4-methoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[3-(3-bromo-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[3-(3-bromo-4-methoxy-phenyl)-2-cyano-acryloyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H19BrN2O4S MolecularWeight: 475.35556

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=C(C#N)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C=C(C#N)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

InChI

InChI=1S/C21H19BrN2O4S/c1-27-16-8-7-12(10-15(16)22)9-13(11-23)19(25)24-20-18(21(26)28-2)14-5-3-4-6-17(14)29-20/h7-10H,3-6H2,1-2H3,(H,24,25)