2-[3-(2-cyanoethyl)-6-dibenzothiophen-2-yl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidin-5-yl]ethanoic acid

Systemtic Name: 2-[3-(2-cyanoethyl)-6-dibenzothiophen-2-yl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidin-5-yl]ethanoic acid Openeye Name: 2-[3-(2-cyanoethyl)-6-dibenzothiophen-2-yl-4-phenyl-2-thioxo-1,4-dihydropyrimidin-5-yl]acetic acid CAS Name: 2-[3-(2-cyanoethyl)-6-(2-dibenzothiophenyl)-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidin-5-yl]acetic acid IUPAC Name: 2-[3-(2-cyanoethyl)-6-dibenzothiophen-2-yl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidin-5-yl]acetic acid Traditional Name: 2-[3-(2-cyanoethyl)-6-dibenzothiophen-2-yl-4-phenyl-2-thioxo-1,4-dihydropyrimidin-5-yl]acetic acid Formula: C27H21N3O2S2 MolecularWeight: 483.60454

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(=C(NC(=S)N2CCC#N)C3=CC4=C(C=C3)SC5=CC=CC=C54)CC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2C(=C(NC(=S)N2CCC#N)C3=CC4=C(C=C3)SC5=CC=CC=C54)CC(=O)O

InChI

InChI=1S/C27H21N3O2S2/c28-13-6-14-30-26(17-7-2-1-3-8-17)21(16-24(31)32)25(29-27(30)33)18-11-12-23-20(15-18)19-9-4-5-10-22(19)34-23/h1-5,7-12,15,26H,6,14,16H2,(H,29,33)(H,31,32)