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

C21H23NO2S — CID 54390521

IUPAC5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
SMILESCC(=O)c1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23NO2S/c1-11-7-8-17(9-12(11)2)10-22-14(4)19(15(5)23)20(24)18-13(3)16(6)25-21(18)22/h7-9H,10H2,1-6H3
InChIKeyVGHUWXOPGNOZPA-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.86
Rot. Bonds3

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

5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one (PubChem CID 54390521) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
PubChem CID54390521
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
SMILESCC(=O)c1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23NO2S/c1-11-7-8-17(9-12(11)2)10-22-14(4)19(15(5)23)20(24)18-13(3)16(6)25-21(18)22/h7-9H,10H2,1-6H3
InChIKeyVGHUWXOPGNOZPA-UHFFFAOYSA-N
XLogP4.86
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The IUPAC name of 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one (CID 54390521) is 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The canonical SMILES for 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one is CC(=O)c1c(C)n(Cc2ccc(C)c(C)c2)c2sc(C)c(C)c2c1=O.
What is the InChIKey of 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
The InChIKey is VGHUWXOPGNOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-11-7-8-17(9-12(11)2)10-22-14(4)19(15(5)23)20(24)18-13(3)16(6)25-21(18)22/h7-9H,10H2,1-6H3.
What are the key properties of 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one?
5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one has a molecular weight of 353.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-7-[(3,4-dimethylphenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 54390521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).