phenethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C25H31N3O5S2 MolecularWeight: 517.66074

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C25H31N3O5S2/c29-23(14-15-24(30)33-19-16-20-8-4-3-5-9-20)27-25(34)26-21-10-12-22(13-11-21)35(31,32)28-17-6-1-2-7-18-28/h3-5,8-13H,1-2,6-7,14-19H2,(H2,26,27,29,34)