6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid

C16H13F2NO2S — CID 22320581

IUPAC6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid
SMILESCC1=CN(Cc2ccc(F)c(F)c2)Cc2sc(C(=O)O)cc21
InChIInChI=1S/C16H13F2NO2S/c1-9-6-19(7-10-2-3-12(17)13(18)4-10)8-15-11(9)5-14(22-15)16(20)21/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeySVYQTVGPHDIMBU-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.10
Rot. Bonds3

About 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid

6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid (PubChem CID 22320581) has the molecular formula C16H13F2NO2S and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid
PubChem CID22320581
Molecular FormulaC16H13F2NO2S
Molecular Weight321.35 g/mol
Exact Mass321.06
IUPAC Name6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid
SMILESCC1=CN(Cc2ccc(F)c(F)c2)Cc2sc(C(=O)O)cc21
InChIInChI=1S/C16H13F2NO2S/c1-9-6-19(7-10-2-3-12(17)13(18)4-10)8-15-11(9)5-14(22-15)16(20)21/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeySVYQTVGPHDIMBU-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid (CID 22320581) is 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid is CC1=CN(Cc2ccc(F)c(F)c2)Cc2sc(C(=O)O)cc21.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is SVYQTVGPHDIMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2S/c1-9-6-19(7-10-2-3-12(17)13(18)4-10)8-15-11(9)5-14(22-15)16(20)21/h2-6H,7-8H2,1H3,(H,20,21).
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid?
6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 22320581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).