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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=CC3=C(C=CC(=C3)Br)O)C#N

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=CC3=C(C=CC(=C3)Br)O)C#N

InChI

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