3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid

C24H17F2N3O4S — CID 67531274

IUPAC3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1c(NC2CN(C(=O)O)C2)sc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C24H17F2N3O4S/c25-16-7-4-8-17(26)20(16)29-18(30)10-9-15-19(21(31)13-5-2-1-3-6-13)22(34-23(15)29)27-14-11-28(12-14)24(32)33/h1-10,14,27H,11-12H2,(H,32,33)
InChIKeyAEPXSYNEKLJQNY-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.34
Rot. Bonds5

About 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid

3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67531274) has the molecular formula C24H17F2N3O4S and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID67531274
Molecular FormulaC24H17F2N3O4S
Molecular Weight481.48 g/mol
Exact Mass481.09
IUPAC Name3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(c1ccccc1)c1c(NC2CN(C(=O)O)C2)sc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C24H17F2N3O4S/c25-16-7-4-8-17(26)20(16)29-18(30)10-9-15-19(21(31)13-5-2-1-3-6-13)22(34-23(15)29)27-14-11-28(12-14)24(32)33/h1-10,14,27H,11-12H2,(H,32,33)
InChIKeyAEPXSYNEKLJQNY-UHFFFAOYSA-N
XLogP4.34
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (CID 67531274) is 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is O=C(c1ccccc1)c1c(NC2CN(C(=O)O)C2)sc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is AEPXSYNEKLJQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4S/c25-16-7-4-8-17(26)20(16)29-18(30)10-9-15-19(21(31)13-5-2-1-3-6-13)22(34-23(15)29)27-14-11-28(12-14)24(32)33/h1-10,14,27H,11-12H2,(H,32,33).
What are the key properties of 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 481.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67531274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).