(4-cyanophenyl)methyl 4-cyano-5-(2-ethylbutanoylamino)-3-methyl-thiophene-2-carboxylate

Systemtic Name: (4-cyanophenyl)methyl 4-cyano-5-(2-ethylbutanoylamino)-3-methyl-thiophene-2-carboxylate Openeye Name: (4-cyanophenyl)methyl 4-cyano-5-(2-ethylbutanoylamino)-3-methyl-thiophene-2-carboxylate CAS Name: 4-cyano-5-[(2-ethyl-1-oxobutyl)amino]-3-methyl-2-thiophenecarboxylic acid (4-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl 4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophene-2-carboxylate Traditional Name: 4-cyano-5-(2-ethylbutanoylamino)-3-methyl-thiophene-2-carboxylic acid (4-cyanobenzyl) ester Formula: C21H21N3O3S MolecularWeight: 395.47474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C(=O)NC1=C(C(=C(S1)C(=O)OCC2=CC=C(C=C2)C#N)C)C#N

Isomeric SMILES

CCC(CC)C(=O)NC1=C(C(=C(S1)C(=O)OCC2=CC=C(C=C2)C#N)C)C#N

InChI

InChI=1S/C21H21N3O3S/c1-4-16(5-2)19(25)24-20-17(11-23)13(3)18(28-20)21(26)27-12-15-8-6-14(10-22)7-9-15/h6-9,16H,4-5,12H2,1-3H3,(H,24,25)