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

Systemtic Name: ethyl 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-3-carboxylate Openeye Name: ethyl 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-3-carboxylate CAS Name: 5-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]thiophene-3-carboxylate Traditional Name: 5-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]thiophene-3-carboxylic acid ethyl ester Formula: C26H28O3S MolecularWeight: 420.56372

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CSC(=C1)C#CC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCOC(=O)C1=CSC(=C1)C#CC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H28O3S/c1-3-29-25(27)21-12-22(30-16-21)6-4-17-5-7-24(28-2)23(11-17)26-13-18-8-19(14-26)10-20(9-18)15-26/h5,7,11-12,16,18-20H,3,8-10,13-15H2,1-2H3