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

Systemtic Name: sodium 3-ethoxycarbonyl-2-(2-sulfonatosulfanyloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene Openeye Name: sodium 3-ethoxycarbonyl-2-(2-sulfonatosulfanyloxybutanoylamino)-4,5,6,7-tetrahydrobenzothiophene CAS Name: sodium 3-ethoxycarbonyl-2-[[1-oxo-2-(sulfonatothio)oxybutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene IUPAC Name: sodium 3-ethoxycarbonyl-2-(2-sulfonatosulfanyloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene Traditional Name: sodium 3-carbethoxy-2-[2-(sulfonatothio)oxybutanoylamino]-4,5,6,7-tetrahydrobenzothiophene Formula: C15H20NNaO7S3 MolecularWeight: 445.50657

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)OSS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)OSS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C15H21NO7S3.Na/c1-3-10(23-25-26(19,20)21)13(17)16-14-12(15(18)22-4-2)9-7-5-6-8-11(9)24-14;/h10H,3-8H2,1-2H3,(H,16,17)(H,19,20,21);/q;+1/p-1