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

Systemtic Name: methyl 2-(azepan-1-ylcarbothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-(azepane-1-carbothioylamino)-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[1-azepanyl(sulfanylidene)methyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(azepane-1-carbothioylamino)-5-benzylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C20H24N2O2S2 MolecularWeight: 388.54676

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O2S2/c1-24-19(23)17-14-16(13-15-9-5-4-6-10-15)26-18(17)21-20(25)22-11-7-2-3-8-12-22/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,21,25)