2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one

C23H17F2N3O2S — CID 67530875

IUPAC2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one
SMILESO=C(c1ccccc1)c1c(NC2CNC2)sc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C23H17F2N3O2S/c24-16-7-4-8-17(25)20(16)28-18(29)10-9-15-19(21(30)13-5-2-1-3-6-13)22(31-23(15)28)27-14-11-26-12-14/h1-10,14,26-27H,11-12H2
InChIKeyOEMHZYVUWKWUKL-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.95
Rot. Bonds5

About 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one

2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one (PubChem CID 67530875) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one
PubChem CID67530875
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one
SMILESO=C(c1ccccc1)c1c(NC2CNC2)sc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C23H17F2N3O2S/c24-16-7-4-8-17(25)20(16)28-18(29)10-9-15-19(21(30)13-5-2-1-3-6-13)22(31-23(15)28)27-14-11-26-12-14/h1-10,14,26-27H,11-12H2
InChIKeyOEMHZYVUWKWUKL-UHFFFAOYSA-N
XLogP3.95
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one (CID 67530875) is 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one is O=C(c1ccccc1)c1c(NC2CNC2)sc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one?
The InChIKey is OEMHZYVUWKWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-16-7-4-8-17(25)20(16)28-18(29)10-9-15-19(21(30)13-5-2-1-3-6-13)22(31-23(15)28)27-14-11-26-12-14/h1-10,14,26-27H,11-12H2.
What are the key properties of 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one?
2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one has a molecular weight of 437.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67530875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).