ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(1,3-benzothiazol-2-ylthio)-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-(1,3-benzothiazol-2-ylthio)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C22H24N2O3S3 MolecularWeight: 460.63256

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC4=CC=CC=C4S3

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H24N2O3S3/c1-3-15(29-22-23-14-10-6-8-12-17(14)30-22)19(25)24-20-18(21(26)27-4-2)13-9-5-7-11-16(13)28-20/h6,8,10,12,15H,3-5,7,9,11H2,1-2H3,(H,24,25)