3-ethoxycarbonyl-2-(2-sulfonatosulfanylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene

Systemtic Name: 3-ethoxycarbonyl-2-(2-sulfonatosulfanylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene Openeye Name: 3-ethoxycarbonyl-2-(2-sulfonatosulfanylbutanoylamino)-4,5,6,7-tetrahydrobenzothiophene CAS Name: 3-ethoxycarbonyl-2-[[1-oxo-2-(sulfonatothio)butyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene IUPAC Name: 3-ethoxycarbonyl-2-(2-sulfonatosulfanylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene Traditional Name: 3-carbethoxy-2-[2-(sulfonatothio)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene Formula: C15H20NO6S3- MolecularWeight: 406.5174

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SS(=O)(=O)[O-]

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SS(=O)(=O)[O-]

InChI

InChI=1S/C15H21NO6S3/c1-3-10(24-25(19,20)21)13(17)16-14-12(15(18)22-4-2)9-7-5-6-8-11(9)23-14/h10H,3-8H2,1-2H3,(H,16,17)(H,19,20,21)/p-1