2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile

C₂₉H₂₆F₂N₆OS — CID 154932983

About 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile

2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 154932983) has the molecular formula C₂₉H₂₆F₂N₆OS and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
• PubChem CID: 154932983
• Molecular Formula: C₂₉H₂₆F₂N₆OS
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
• SMILES: C/C=C/C(F)(F)c1cc(-n2c(=S)n(C3=CC4C(=O)NC(CC)=NC4(C)C=C3)c3c(C)ccnc32)ccc1C#N
• InChI: InChI=1S/C29H26F2N6OS/c1-5-11-29(30,31)21-14-19(8-7-18(21)16-32)37-25-24(17(3)10-13-33-25)36(27(37)39)20-9-12-28(4)22(15-20)26(38)34-23(6-2)35-28/h5,7-15,22H,6H2,1-4H3,(H,34,35,38)/b11-5+
• InChIKey: HYGUTWUXHCANQV-VZUCSPMQSA-N
• XLogP: 6.13
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 154932983) is 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The canonical SMILES for 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile is C/C=C/C(F)(F)c1cc(-n2c(=S)n(C3=CC4C(=O)NC(CC)=NC4(C)C=C3)c3c(C)ccnc32)ccc1C#N.

What is the InChIKey of 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The InChIKey is HYGUTWUXHCANQV-VZUCSPMQSA-N. The full InChI is InChI=1S/C29H26F2N6OS/c1-5-11-29(30,31)21-14-19(8-7-18(21)16-32)37-25-24(17(3)10-13-33-25)36(27(37)39)20-9-12-28(4)22(15-20)26(38)34-23(6-2)35-28/h5,7-15,22H,6H2,1-4H3,(H,34,35,38)/b11-5+.

What are the key properties of 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 544.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1,1-difluorobut-2-enyl]-4-[1-(2-ethyl-8a-methyl-4-oxo-3,4a-dihydroquinazolin-6-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 154932983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154932983 — identifiers, structure, computed properties (public domain)

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