2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-oxidanylidene-1H-pyridin-2-yl)ethyl]benzenecarbothioic S-acid

Systemtic Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-oxidanylidene-1H-pyridin-2-yl)ethyl]benzenecarbothioic S-acid Openeye Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-oxo-1H-pyridin-2-yl)ethyl]benzenecarbothioic S-acid CAS Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-oxo-1H-pyridin-2-yl)ethyl]benzenecarbothioic S-acid IUPAC Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-oxo-1H-pyridin-2-yl)ethyl]benzenecarbothioic S-acid Traditional Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(4-keto-1H-pyridin-2-yl)ethyl]thiobenzoic acid Formula: C23H32N2O3S MolecularWeight: 416.57678

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCCCCCC1=C(C=CC(=C1CN)C(=O)S)CCC2=CC(=O)C=CN2

Isomeric SMILES

CCOCCCCCCC1=C(C=CC(=C1CN)C(=O)S)CCC2=CC(=O)C=CN2

InChI

InChI=1S/C23H32N2O3S/c1-2-28-14-6-4-3-5-7-20-17(8-10-18-15-19(26)12-13-25-18)9-11-21(23(27)29)22(20)16-24/h9,11-13,15H,2-8,10,14,16,24H2,1H3,(H,25,26)(H,27,29)