2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one

C24H18F3N3O2S — CID 67530886

IUPAC2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CNC3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F
InChIInChI=1S/C24H18F3N3O2S/c1-12-9-13(5-7-16(12)25)22(32)20-15-6-8-19(31)30(21-17(26)3-2-4-18(21)27)24(15)33-23(20)29-14-10-28-11-14/h2-9,14,28-29H,10-11H2,1H3
InChIKeyAESDYVMBBZWDKC-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.39
Rot. Bonds5

About 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one

2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one (PubChem CID 67530886) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one
PubChem CID67530886
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CNC3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F
InChIInChI=1S/C24H18F3N3O2S/c1-12-9-13(5-7-16(12)25)22(32)20-15-6-8-19(31)30(21-17(26)3-2-4-18(21)27)24(15)33-23(20)29-14-10-28-11-14/h2-9,14,28-29H,10-11H2,1H3
InChIKeyAESDYVMBBZWDKC-UHFFFAOYSA-N
XLogP4.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.39
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)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one (CID 67530886) is 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one is Cc1cc(C(=O)c2c(NC3CNC3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F.
What is the InChIKey of 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The InChIKey is AESDYVMBBZWDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-12-9-13(5-7-16(12)25)22(32)20-15-6-8-19(31)30(21-17(26)3-2-4-18(21)27)24(15)33-23(20)29-14-10-28-11-14/h2-9,14,28-29H,10-11H2,1H3.
What are the key properties of 2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
2-(azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one has a molecular weight of 469.49 g/mol, XLogP of 4.39, 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)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67530886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).