4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptanoylamino]benzoic acid

Systemtic Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptanoylamino]benzoic acid Openeye Name: 4-[2-(4,4-dimethylthiochroman-7-yl)heptanoylamino]benzoic acid CAS Name: 4-[[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-7-yl)-1-oxoheptyl]amino]benzoic acid IUPAC Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptanoylamino]benzoic acid Traditional Name: 4-[2-(4,4-dimethylthiochroman-7-yl)heptanoylamino]benzoic acid Formula: C25H31NO3S MolecularWeight: 425.58354

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC2=C(C=C1)C(CCS2)(C)C)C(=O)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCCC(C1=CC2=C(C=C1)C(CCS2)(C)C)C(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H31NO3S/c1-4-5-6-7-20(23(27)26-19-11-8-17(9-12-19)24(28)29)18-10-13-21-22(16-18)30-15-14-25(21,2)3/h8-13,16,20H,4-7,14-15H2,1-3H3,(H,26,27)(H,28,29)