9-[3-azanyl-2-cyano-1-(3-methoxy-4-phenylmethoxy-phenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate

Systemtic Name: 9-[3-azanyl-2-cyano-1-(3-methoxy-4-phenylmethoxy-phenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate Openeye Name: 9-[3-amino-1-(4-benzyloxy-3-methoxy-phenyl)-2-cyano-3-thioxo-propyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate CAS Name: 9-[3-amino-2-cyano-1-(3-methoxy-4-phenylmethoxyphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate IUPAC Name: 9-[3-amino-2-cyano-1-(3-methoxy-4-phenylmethoxyphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate Traditional Name: 9-[3-amino-1-(4-benzoxy-3-methoxy-phenyl)-2-cyano-3-thioxo-propyl]-10-keto-7,11-dioxaspiro[5.5]undec-8-en-8-olate Formula: C27H27N2O6S- MolecularWeight: 507.57808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N)OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C=CC(=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N)OCC4=CC=CC=C4

InChI

InChI=1S/C27H28N2O6S/c1-32-21-14-18(10-11-20(21)33-16-17-8-4-2-5-9-17)22(19(15-28)24(29)36)23-25(30)34-27(35-26(23)31)12-6-3-7-13-27/h2,4-5,8-11,14,19,22,30H,3,6-7,12-13,16H2,1H3,(H2,29,36)/p-1