methyl 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-2-carboxylate

Systemtic Name: methyl 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-2-carboxylate Openeye Name: methyl 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-2-carboxylate CAS Name: 5-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]thiophene-2-carboxylate Traditional Name: 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-2-carboxylic acid methyl ester Formula: C25H26O3S MolecularWeight: 406.53714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C#CC2=CC=C(S2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)C#CC2=CC=C(S2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H26O3S/c1-27-22-7-4-16(3-5-20-6-8-23(29-20)24(26)28-2)12-21(22)25-13-17-9-18(14-25)11-19(10-17)15-25/h4,6-8,12,17-19H,9-11,13-15H2,1-2H3