4-[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylpyrimidine-2-carboxylic acid

Systemtic Name: 4-[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylpyrimidine-2-carboxylic acid Openeye Name: 4-[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylpyrimidine-2-carboxylic acid CAS Name: 4-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]thio]-2-pyrimidinecarboxylic acid IUPAC Name: 4-[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylpyrimidine-2-carboxylic acid Traditional Name: 4-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]thio]pyrimidine-2-carboxylic acid Formula: C28H32N2O4S MolecularWeight: 492.62968

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC2=C(C=CC=C2SC3=NC(=NC=C3)C(=O)O)CCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=C(C=CC=C2SC3=NC(=NC=C3)C(=O)O)CCC(=O)O

InChI

InChI=1S/C28H32N2O4S/c31-26(32)18-17-22-14-10-16-24(35-25-19-20-29-27(30-25)28(33)34)23(22)15-9-4-2-1-3-6-11-21-12-7-5-8-13-21/h5,7-8,10,12-14,16,19-20H,1-4,6,9,11,15,17-18H2,(H,31,32)(H,33,34)