2-[3-(2-cyano-3-oxidanylidene-3-phenylazanyl-prop-1-enyl)-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Systemtic Name: 2-[3-(2-cyano-3-oxidanylidene-3-phenylazanyl-prop-1-enyl)-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid Openeye Name: 2-[3-(3-anilino-2-cyano-3-oxo-prop-1-enyl)-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid CAS Name: 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethyl-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name: 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid Traditional Name: 2-[3-(3-anilino-2-cyano-3-keto-prop-1-enyl)-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid Formula: C25H23N3O3S MolecularWeight: 445.53342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=C(C3=C(S2)CCCC3)C(=O)O)C)C=C(C#N)C(=O)NC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1C2=C(C3=C(S2)CCCC3)C(=O)O)C)C=C(C#N)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C25H23N3O3S/c1-15-12-17(13-18(14-26)23(29)27-19-8-4-3-5-9-19)16(2)28(15)24-22(25(30)31)20-10-6-7-11-21(20)32-24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,27,29)(H,30,31)