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

C31H26N2O7S — CID 127035233

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

(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 127035233) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• PubChem CID: 127035233
• Molecular Formula: C31H26N2O7S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-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(OC)cc1
• InChI: InChI=1S/C31H26N2O7S/c1-3-40-30(38)26-27(21-7-5-4-6-8-21)32-31(33-28(26)22-13-15-23(39-2)16-14-22)41-18-19-9-11-20(12-10-19)24(34)17-25(35)29(36)37/h4-17,34H,3,18H2,1-2H3,(H,36,37)/b24-17-
• InChIKey: BSZCSCJFHUYMJY-ULJHMMPZSA-N
• XLogP: 5.84
• TPSA: 135.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The IUPAC name of (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 127035233) is (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-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-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The canonical SMILES for (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-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(OC)cc1.

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

The InChIKey is BSZCSCJFHUYMJY-ULJHMMPZSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-3-40-30(38)26-27(21-7-5-4-6-8-21)32-31(33-28(26)22-13-15-23(39-2)16-14-22)41-18-19-9-11-20(12-10-19)24(34)17-25(35)29(36)37/h4-17,34H,3,18H2,1-2H3,(H,36,37)/b24-17-.

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

(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 570.62 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 127035233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).