2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid

C25H24N2O5S — CID 142693705

About 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 142693705) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 142693705
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCc2sc(-c3ncc(-c4ccco4)cn3)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C25H24N2O5S/c1-3-30-21(25(28)29)12-17-6-8-19(9-7-17)32-15-23-16(2)11-22(33-23)24-26-13-18(14-27-24)20-5-4-10-31-20/h4-11,13-14,21H,3,12,15H2,1-2H3,(H,28,29)
• InChIKey: NRTWZCZVFOMOBA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (CID 142693705) is 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ncc(-c4ccco4)cn3)cc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is NRTWZCZVFOMOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-3-30-21(25(28)29)12-17-6-8-19(9-7-17)32-15-23-16(2)11-22(33-23)24-26-13-18(14-27-24)20-5-4-10-31-20/h4-11,13-14,21H,3,12,15H2,1-2H3,(H,28,29).

What are the key properties of 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 142693705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).