3-[[4-azanyl-5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-azanyl-5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-amino-5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-amino-5-[(4-fluoroanilino)-oxomethyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-amino-5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-amino-5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H15FN4O3S MolecularWeight: 398.410803

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CSC2=NC=C(C(=N2)N)C(=O)NC3=CC=C(C=C3)F)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CSC2=NC=C(C(=N2)N)C(=O)NC3=CC=C(C=C3)F)C(=O)O

InChI

InChI=1S/C19H15FN4O3S/c20-13-4-6-14(7-5-13)23-17(25)15-9-22-19(24-16(15)21)28-10-11-2-1-3-12(8-11)18(26)27/h1-9H,10H2,(H,23,25)(H,26,27)(H2,21,22,24)