2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C23H23NO5S — CID 146607248

About 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146607248) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 146607248
• Molecular Formula: C23H23NO5S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: CSc1cnc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)c2occc12
• InChI: InChI=1S/C23H23NO5S/c1-13-10-15(11-14(2)20(13)29-23(3,4)22(26)27)6-7-17(25)19-21-16(8-9-28-21)18(30-5)12-24-19/h6-12H,1-5H3,(H,26,27)/b7-6+
• InChIKey: MJUKUIMHKMZBDI-VOTSOKGWSA-N
• XLogP: 5.30
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146607248) is 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1cnc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)c2occc12.

What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is MJUKUIMHKMZBDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-13-10-15(11-14(2)20(13)29-23(3,4)22(26)27)6-7-17(25)19-21-16(8-9-28-21)18(30-5)12-24-19/h6-12H,1-5H3,(H,26,27)/b7-6+.

What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 425.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).