methyl (2R)-2-(1,3-benzodioxol-5-ylcarbothioylamino)-3-(1H-indol-3-yl)propanoate

Systemtic Name: methyl (2R)-2-(1,3-benzodioxol-5-ylcarbothioylamino)-3-(1H-indol-3-yl)propanoate Openeye Name: methyl (2R)-2-(1,3-benzodioxole-5-carbothioylamino)-3-(1H-indol-3-yl)propanoate CAS Name: (2R)-2-[[1,3-benzodioxol-5-yl(sulfanylidene)methyl]amino]-3-(1H-indol-3-yl)propanoic acid methyl ester IUPAC Name: methyl (2R)-2-(1,3-benzodioxole-5-carbothioylamino)-3-(1H-indol-3-yl)propanoate Traditional Name: (2R)-2-(1,3-benzodioxole-5-carbothioylamino)-3-(1H-indol-3-yl)propionic acid methyl ester Formula: C20H18N2O4S MolecularWeight: 382.43292

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=S)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=S)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H18N2O4S/c1-24-20(23)16(8-13-10-21-15-5-3-2-4-14(13)15)22-19(27)12-6-7-17-18(9-12)26-11-25-17/h2-7,9-10,16,21H,8,11H2,1H3,(H,22,27)/t16-/m1/s1