methyl 6-phenyl-2-(3-pyrimidin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 6-phenyl-2-(3-pyrimidin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 6-phenyl-2-(3-pyrimidin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-3-(2-pyrimidinylthio)propyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 6-phenyl-2-(3-pyrimidin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-phenyl-2-[3-(2-pyrimidylthio)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C23H23N3O3S2 MolecularWeight: 453.57702

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCC(C2)C3=CC=CC=C3)NC(=O)CCSC4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCC(C2)C3=CC=CC=C3)NC(=O)CCSC4=NC=CC=N4

InChI

InChI=1S/C23H23N3O3S2/c1-29-22(28)20-17-9-8-16(15-6-3-2-4-7-15)14-18(17)31-21(20)26-19(27)10-13-30-23-24-11-5-12-25-23/h2-7,11-12,16H,8-10,13-14H2,1H3,(H,26,27)