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

Systemtic Name: ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-[(6-phenyl-4-pyrimidinyl)thio]butyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-[(6-phenylpyrimidin-4-yl)thio]butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C25H27N3O3S2 MolecularWeight: 481.63018

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC=NC(=C3)C4=CC=CC=C4

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=NC=NC(=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H27N3O3S2/c1-3-19(32-21-14-18(26-15-27-21)16-10-6-5-7-11-16)23(29)28-24-22(25(30)31-4-2)17-12-8-9-13-20(17)33-24/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3,(H,28,29)