ethyl 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-[(4,6-dimethylpyrimidin-2-yl)thio]butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H27N3O3S2 MolecularWeight: 433.58738

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC(=CC(=N3)C)C

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC(=CC(=N3)C)C

InChI

InChI=1S/C21H27N3O3S2/c1-5-15(29-21-22-12(3)11-13(4)23-21)18(25)24-19-17(20(26)27-6-2)14-9-7-8-10-16(14)28-19/h11,15H,5-10H2,1-4H3,(H,24,25)