3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one

C25H22FN3O2S — CID 67531546

IUPAC3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C25H22FN3O2S/c1-15-12-16(8-10-20(15)26)23(31)22-19-9-11-21(30)29(18-6-4-3-5-7-18)25(19)32-24(22)27-17-13-28(2)14-17/h3-12,17,27H,13-14H2,1-2H3
InChIKeyZVEYDJPONMOSFX-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.46
Rot. Bonds5

About 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one

3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one (PubChem CID 67531546) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one
PubChem CID67531546
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(NC3CN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C25H22FN3O2S/c1-15-12-16(8-10-20(15)26)23(31)22-19-9-11-21(30)29(18-6-4-3-5-7-18)25(19)32-24(22)27-17-13-28(2)14-17/h3-12,17,27H,13-14H2,1-2H3
InChIKeyZVEYDJPONMOSFX-UHFFFAOYSA-N
XLogP4.46
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one (CID 67531546) is 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one is Cc1cc(C(=O)c2c(NC3CN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The InChIKey is ZVEYDJPONMOSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-15-12-16(8-10-20(15)26)23(31)22-19-9-11-21(30)29(18-6-4-3-5-7-18)25(19)32-24(22)27-17-13-28(2)14-17/h3-12,17,27H,13-14H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one?
3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one has a molecular weight of 447.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67531546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).