5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one

C19H17F2NO2S — CID 22961781

IUPAC5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
SMILESCC(=O)c1c(C)n(Cc2c(F)cccc2F)c2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H17F2NO2S/c1-9-12(4)25-19-16(9)18(24)17(11(3)23)10(2)22(19)8-13-14(20)6-5-7-15(13)21/h5-7H,8H2,1-4H3
InChIKeyQMRCODMVXCDCGZ-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.52
Rot. Bonds3

About 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one

5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one (PubChem CID 22961781) has the molecular formula C19H17F2NO2S and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
PubChem CID22961781
Molecular FormulaC19H17F2NO2S
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
SMILESCC(=O)c1c(C)n(Cc2c(F)cccc2F)c2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H17F2NO2S/c1-9-12(4)25-19-16(9)18(24)17(11(3)23)10(2)22(19)8-13-14(20)6-5-7-15(13)21/h5-7H,8H2,1-4H3
InChIKeyQMRCODMVXCDCGZ-UHFFFAOYSA-N
XLogP4.52
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The IUPAC name of 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one (CID 22961781) is 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The canonical SMILES for 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one is CC(=O)c1c(C)n(Cc2c(F)cccc2F)c2sc(C)c(C)c2c1=O.
What is the InChIKey of 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The InChIKey is QMRCODMVXCDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2S/c1-9-12(4)25-19-16(9)18(24)17(11(3)23)10(2)22(19)8-13-14(20)6-5-7-15(13)21/h5-7H,8H2,1-4H3.
What are the key properties of 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one has a molecular weight of 361.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 22961781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).