3-phenylpropyl 5-[(4-butoxy-3-methoxy-phenyl)methylcarbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(4-butoxy-3-methoxy-phenyl)methylcarbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(4-butoxy-3-methoxy-phenyl)methylcarbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[(4-butoxy-3-methoxyphenyl)methylamino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(4-butoxy-3-methoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(4-butoxy-3-methoxy-benzyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C27H36N2O5S MolecularWeight: 500.65014

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)CNC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)OC

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)CNC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)OC

InChI

InChI=1S/C27H36N2O5S/c1-3-4-17-33-23-16-15-22(19-24(23)32-2)20-28-27(35)29-25(30)13-8-14-26(31)34-18-9-12-21-10-6-5-7-11-21/h5-7,10-11,15-16,19H,3-4,8-9,12-14,17-18,20H2,1-2H3,(H2,28,29,30,35)