methyl 4-[[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[(2R)-2-(1-methyl-2-pyrrolyl)-1-azepanyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butyric acid methyl ester Formula: C17H27N3O2S MolecularWeight: 337.48018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C2CCCCCN2C(=S)NCCCC(=O)OC

Isomeric SMILES

CN1C=CC=C1[C@H]2CCCCCN2C(=S)NCCCC(=O)OC

InChI

InChI=1S/C17H27N3O2S/c1-19-12-7-9-14(19)15-8-4-3-5-13-20(15)17(23)18-11-6-10-16(21)22-2/h7,9,12,15H,3-6,8,10-11,13H2,1-2H3,(H,18,23)/t15-/m1/s1