(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C30H23FN2O6S — CID 127034724

About (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 127034724) has the molecular formula C30H23FN2O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• PubChem CID: 127034724
• Molecular Formula: C30H23FN2O6S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.13
• IUPAC Name: (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• SMILES: CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C30H23FN2O6S/c1-2-39-29(38)25-26(20-6-4-3-5-7-20)32-30(33-27(25)21-12-14-22(31)15-13-21)40-17-18-8-10-19(11-9-18)23(34)16-24(35)28(36)37/h3-16,34H,2,17H2,1H3,(H,36,37)/b23-16-
• InChIKey: XOFLXTXIKMAEJT-KQWNVCNZSA-N
• XLogP: 5.97
• TPSA: 126.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 127034724) is (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

What is the SMILES notation for (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The canonical SMILES for (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)O)cc2)nc1-c1ccc(F)cc1.

What is the InChIKey of (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The InChIKey is XOFLXTXIKMAEJT-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H23FN2O6S/c1-2-39-29(38)25-26(20-6-4-3-5-7-20)32-30(33-27(25)21-12-14-22(31)15-13-21)40-17-18-8-10-19(11-9-18)23(34)16-24(35)28(36)37/h3-16,34H,2,17H2,1H3,(H,36,37)/b23-16-.

What are the key properties of (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 558.59 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 127034724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).