ethyl 2-(phenylcarbonylcarbamothioylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

Systemtic Name: ethyl 2-(phenylcarbonylcarbamothioylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Openeye Name: ethyl 2-(benzoylcarbamothioylamino)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate CAS Name: 2-[[benzamido(sulfanylidene)methyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(benzoylcarbamothioylamino)-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Traditional Name: 2-(benzoylthiocarbamoylamino)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid ethyl ester Formula: C21H26N3O3S2+ MolecularWeight: 432.57944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CC[NH+](C2)C(C)C)NC(=S)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[NH+](C2)C(C)C)NC(=S)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H25N3O3S2/c1-4-27-20(26)17-15-10-11-24(13(2)3)12-16(15)29-19(17)23-21(28)22-18(25)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H2,22,23,25,28)/p+1