(1S,2R)-2-[[3-cyano-4-(4-methoxyphenyl)-5-methyl-thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

Systemtic Name: (1S,2R)-2-[[3-cyano-4-(4-methoxyphenyl)-5-methyl-thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid Openeye Name: (1S,2R)-2-[[3-cyano-4-(4-methoxyphenyl)-5-methyl-2-thienyl]carbamoyl]cyclohexanecarboxylic acid CAS Name: (1S,2R)-2-[[[3-cyano-4-(4-methoxyphenyl)-5-methyl-2-thiophenyl]amino]-oxomethyl]-1-cyclohexanecarboxylic acid IUPAC Name: (1S,2R)-2-[[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid Traditional Name: (1S,2R)-2-[[3-cyano-4-(4-methoxyphenyl)-5-methyl-2-thienyl]carbamoyl]cyclohexanecarboxylic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=O)C2CCCCC2C(=O)O)C#N)C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=C(C(=C(S1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C#N)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H22N2O4S/c1-12-18(13-7-9-14(27-2)10-8-13)17(11-22)20(28-12)23-19(24)15-5-3-4-6-16(15)21(25)26/h7-10,15-16H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1