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

IUPAC2-[(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
SMILESC/C=C/C(F)(F)c1cc(-n2c(=S)n(C3=CC4C(=O)NC(CC)=NC4(C)C=C3)c3c(C)ccnc32)ccc1C#N
InChIInChI=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+
InChIKeyHYGUTWUXHCANQV-VZUCSPMQSA-N
MW544.63 g/mol
LogP6.13
Rot. Bonds5

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 Name2-[(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 CID154932983
Molecular FormulaC29H26F2N6OS
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Name2-[(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
SMILESC/C=C/C(F)(F)c1cc(-n2c(=S)n(C3=CC4C(=O)NC(CC)=NC4(C)C=C3)c3c(C)ccnc32)ccc1C#N
InChIInChI=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+
InChIKeyHYGUTWUXHCANQV-VZUCSPMQSA-N
XLogP6.13
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
CID 147845238
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid
CID 148658463
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate
CID 161413085
2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
CID 152912683
2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 154932702
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148
ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 143332680
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197583
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642

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).