ethyl 5-azanyl-4-cyano-3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-4-cyano-3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate Openeye Name: ethyl 5-amino-4-cyano-3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[[[4-phenyl-5-[(1S)-1-(1-piperidin-1-iumyl)ethyl]-1,2,4-triazol-3-yl]thio]methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-4-cyano-3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate Traditional Name: 5-amino-4-cyano-3-[[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]thio]methyl]thiophene-2-carboxylic acid ethyl ester Formula: C24H29N6O2S2+ MolecularWeight: 497.65606

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)CSC2=NN=C(N2C3=CC=CC=C3)C(C)[NH+]4CCCCC4

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)CSC2=NN=C(N2C3=CC=CC=C3)[C@H](C)[NH+]4CCCCC4

InChI

InChI=1S/C24H28N6O2S2/c1-3-32-23(31)20-19(18(14-25)21(26)34-20)15-33-24-28-27-22(16(2)29-12-8-5-9-13-29)30(24)17-10-6-4-7-11-17/h4,6-7,10-11,16H,3,5,8-9,12-13,15,26H2,1-2H3/p+1/t16-/m0/s1