phenethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C22H23N3O3S2 MolecularWeight: 441.56632

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3)C#N

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3)C#N

InChI

InChI=1S/C22H23N3O3S2/c23-14-17-16-8-4-5-9-18(16)30-21(17)25-22(29)24-19(26)10-11-20(27)28-13-12-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-13H2,(H2,24,25,26,29)