ethyl 2-[[(3S)-3-methylpiperidin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[(3S)-3-methylpiperidin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate CAS Name: 2-[[[(3S)-3-methyl-1-piperidinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H26N2O2S2 MolecularWeight: 402.57334

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCCC(C3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCC[C@@H](C3)C

InChI

InChI=1S/C21H26N2O2S2/c1-3-25-20(24)18-13-17(12-16-9-5-4-6-10-16)27-19(18)22-21(26)23-11-7-8-15(2)14-23/h4-6,9-10,13,15H,3,7-8,11-12,14H2,1-2H3,(H,22,26)/t15-/m0/s1