2-[6-(4-butanoylphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]ethanoic acid

Systemtic Name: 2-[6-(4-butanoylphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]ethanoic acid Openeye Name: 2-[6-(4-butanoylphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-thieno[2,3-d]pyrimidin-3-yl]acetic acid CAS Name: 2-[5-methyl-1-[[2-(methylthio)phenyl]methyl]-2,4-dioxo-6-[4-(1-oxobutyl)phenyl]-3-thieno[2,3-d]pyrimidinyl]acetic acid IUPAC Name: 2-[6-(4-butanoylphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid Traditional Name: 2-[6-(4-butyrylphenyl)-2,4-diketo-5-methyl-1-[2-(methylthio)benzyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid Formula: C27H26N2O5S2 MolecularWeight: 522.63574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC=C(C=C1)C2=C(C3=C(S2)N(C(=O)N(C3=O)CC(=O)O)CC4=CC=CC=C4SC)C

Isomeric SMILES

CCCC(=O)C1=CC=C(C=C1)C2=C(C3=C(S2)N(C(=O)N(C3=O)CC(=O)O)CC4=CC=CC=C4SC)C

InChI

InChI=1S/C27H26N2O5S2/c1-4-7-20(30)17-10-12-18(13-11-17)24-16(2)23-25(33)28(15-22(31)32)27(34)29(26(23)36-24)14-19-8-5-6-9-21(19)35-3/h5-6,8-13H,4,7,14-15H2,1-3H3,(H,31,32)