phenethyl 4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[(3,4-dimethylanilino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C28H29N3O4S MolecularWeight: 503.61256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3)C

InChI

InChI=1S/C28H29N3O4S/c1-19-12-13-22(18-20(19)2)29-27(34)23-10-6-7-11-24(23)30-28(36)31-25(32)14-15-26(33)35-17-16-21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3,(H,29,34)(H2,30,31,32,36)