ethyl 2-(azepan-1-ylcarbothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-(azepan-1-ylcarbothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 2-(azepane-1-carbothioylamino)-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[1-azepanyl(sulfanylidene)methyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(azepane-1-carbothioylamino)-5-benzylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-benzyl-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)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCCCCC3

InChI

InChI=1S/C21H26N2O2S2/c1-2-25-20(24)18-15-17(14-16-10-6-5-7-11-16)27-19(18)22-21(26)23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,26)