ethyl 5-azanyl-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate Openeye Name: ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate Traditional Name: 5-amino-4-cyano-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]thiophene-2-carboxylic acid ethyl ester Formula: C18H18N2O4S2 MolecularWeight: 390.47652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)CSC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)CSC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C18H18N2O4S2/c1-2-22-18(21)16-13(12(9-19)17(20)26-16)10-25-11-4-5-14-15(8-11)24-7-3-6-23-14/h4-5,8H,2-3,6-7,10,20H2,1H3