(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C20H15BrN4O2S — CID 126279256

About (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126279256) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 126279256
• Molecular Formula: C20H15BrN4O2S
• Molecular Weight: 455.34 g/mol
• Exact Mass: 454.01
• IUPAC Name: (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(Sc3nccc(C)n3)o2)cc1
• InChI: InChI=1S/C20H15BrN4O2S/c1-12-3-5-15(6-4-12)25-18(26)14(11-22)9-16-10-17(21)19(27-16)28-20-23-8-7-13(2)24-20/h3-10H,1-2H3,(H,25,26)/b14-9+
• InChIKey: PQZITRKEMOKMHD-NTEUORMPSA-N
• XLogP: 5.15
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 126279256) is (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(Sc3nccc(C)n3)o2)cc1.

What is the InChIKey of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is PQZITRKEMOKMHD-NTEUORMPSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-12-3-5-15(6-4-12)25-18(26)14(11-22)9-16-10-17(21)19(27-16)28-20-23-8-7-13(2)24-20/h3-10H,1-2H3,(H,25,26)/b14-9+.

What are the key properties of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 455.34 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126279256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).