4-[2-[[3-(4-chlorophenyl)-4-oxidanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[[3-(4-chlorophenyl)-4-oxidanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[[3-(4-chlorophenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetyl]amino]benzoic acid Formula: C25H20ClN3O4S2 MolecularWeight: 526.027

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C25H20ClN3O4S2/c26-15-7-11-17(12-8-15)29-23(31)21-18-3-1-2-4-19(18)35-22(21)28-25(29)34-13-20(30)27-16-9-5-14(6-10-16)24(32)33/h5-12H,1-4,13H2,(H,27,30)(H,32,33)