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

Systemtic Name: 4-[2-[5-(methoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Openeye Name: 4-[2-[5-(methoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid CAS Name: 4-[2-[5-(methoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-[5-(methoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Traditional Name: 4-[2-[5-(methoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethynyl]benzoic acid Formula: C22H22O3S MolecularWeight: 366.47328

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)COC

Isomeric SMILES

CC1(CCCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)COC

InChI

InChI=1S/C22H22O3S/c1-22(15-25-2)12-3-13-26-20-14-17(8-11-19(20)22)5-4-16-6-9-18(10-7-16)21(23)24/h6-11,14H,3,12-13,15H2,1-2H3,(H,23,24)