methyl 2-[(2S)-3-oxidanylidene-1-[(4-pentoxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-3-oxidanylidene-1-[(4-pentoxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[[[oxo-(4-pentoxyphenyl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate Traditional Name: 2-[(2S)-1-[(4-amoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid methyl ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC

Isomeric SMILES

CCCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC

InChI

InChI=1S/C20H27N3O5S/c1-3-4-5-12-28-15-8-6-14(7-9-15)18(25)22-20(29)23-11-10-21-19(26)16(23)13-17(24)27-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,25,29)/t16-/m0/s1