ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

Systemtic Name: ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate Openeye Name: ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]pentanoate CAS Name: 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridazinyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate Traditional Name: 5-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]valeric acid ethyl ester Formula: C30H40N2O2S MolecularWeight: 492.7158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)CCCCC(=O)OCC)C(CCS2)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)CCCCC(=O)OCC)C(CCS2)(C)C

InChI

InChI=1S/C30H40N2O2S/c1-5-7-8-9-12-23-22-28-27(30(3,4)19-20-35-28)21-24(23)15-16-26-18-17-25(31-32-26)13-10-11-14-29(33)34-6-2/h17-18,21-22H,5-14,19-20H2,1-4H3