3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one

C25H20BrF2NO2S — CID 18458614

IUPAC3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one
SMILESCC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccccc3)c(CBr)c2c1=O
InChIInChI=1S/C25H20BrF2NO2S/c1-14(2)22(30)18-13-29(12-17-19(27)9-6-10-20(17)28)25-21(23(18)31)16(11-26)24(32-25)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCJEHKNGPQRJBDW-UHFFFAOYSA-N
MW516.41 g/mol
LogP6.79
Rot. Bonds6

About 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one

3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one (PubChem CID 18458614) has the molecular formula C25H20BrF2NO2S and a molecular weight of 516.41 g/mol. Its IUPAC name is 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one
PubChem CID18458614
Molecular FormulaC25H20BrF2NO2S
Molecular Weight516.41 g/mol
Exact Mass515.04
IUPAC Name3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one
SMILESCC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccccc3)c(CBr)c2c1=O
InChIInChI=1S/C25H20BrF2NO2S/c1-14(2)22(30)18-13-29(12-17-19(27)9-6-10-20(17)28)25-21(23(18)31)16(11-26)24(32-25)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCJEHKNGPQRJBDW-UHFFFAOYSA-N
XLogP6.79
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one?
The IUPAC name of 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one (CID 18458614) is 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one?
The canonical SMILES for 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one is CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccccc3)c(CBr)c2c1=O.
What is the InChIKey of 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one?
The InChIKey is CJEHKNGPQRJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2NO2S/c1-14(2)22(30)18-13-29(12-17-19(27)9-6-10-20(17)28)25-21(23(18)31)16(11-26)24(32-25)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one?
3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one has a molecular weight of 516.41 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-2-phenylthieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 18458614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).