4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Openeye Name: 4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid CAS Name: 4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Traditional Name: 4-[2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Formula: C23H24O3S MolecularWeight: 380.49986

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Descriptors Computed from Structure

Canonical SMILES:

CCOCC1(CCCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CCOCC1(CCCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C23H24O3S/c1-3-26-16-23(2)13-4-14-27-21-15-18(9-12-20(21)23)6-5-17-7-10-19(11-8-17)22(24)25/h7-12,15H,3-4,13-14,16H2,1-2H3,(H,24,25)