3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-4-cyano-5-methyl-thiophene-2-carboxylic acid

Systemtic Name: 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-4-cyano-5-methyl-thiophene-2-carboxylic acid Openeye Name: 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-4-cyano-5-methyl-thiophene-2-carboxylic acid CAS Name: 4-cyano-3-[[4-(2-cyanophenyl)phenyl]methyl-(1-oxobutyl)amino]-5-methyl-2-thiophenecarboxylic acid IUPAC Name: 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid Traditional Name: 3-[butyryl-[4-(2-cyanophenyl)benzyl]amino]-4-cyano-5-methyl-2-thenoic acid Formula: C25H21N3O3S MolecularWeight: 443.51754

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)C3=C(SC(=C3C#N)C)C(=O)O

Isomeric SMILES

CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)C3=C(SC(=C3C#N)C)C(=O)O

InChI

InChI=1S/C25H21N3O3S/c1-3-6-22(29)28(23-21(14-27)16(2)32-24(23)25(30)31)15-17-9-11-18(12-10-17)20-8-5-4-7-19(20)13-26/h4-5,7-12H,3,6,15H2,1-2H3,(H,30,31)