3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one

C25H23N3O2S — CID 67532449

IUPAC3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C)C4)sc32)cc1
InChIInChI=1S/C25H23N3O2S/c1-16-8-10-19(11-9-16)28-21(29)13-12-20-22(23(30)17-6-4-3-5-7-17)24(31-25(20)28)26-18-14-27(2)15-18/h3-13,18,26H,14-15H2,1-2H3
InChIKeyGZHUGOBDIYZCQI-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.32
Rot. Bonds5

About 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one

3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one (PubChem CID 67532449) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
PubChem CID67532449
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C)C4)sc32)cc1
InChIInChI=1S/C25H23N3O2S/c1-16-8-10-19(11-9-16)28-21(29)13-12-20-22(23(30)17-6-4-3-5-7-17)24(31-25(20)28)26-18-14-27(2)15-18/h3-13,18,26H,14-15H2,1-2H3
InChIKeyGZHUGOBDIYZCQI-UHFFFAOYSA-N
XLogP4.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one (CID 67532449) is 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one is Cc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C)C4)sc32)cc1.
What is the InChIKey of 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one?
The InChIKey is GZHUGOBDIYZCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-8-10-19(11-9-16)28-21(29)13-12-20-22(23(30)17-6-4-3-5-7-17)24(31-25(20)28)26-18-14-27(2)15-18/h3-13,18,26H,14-15H2,1-2H3.
What are the key properties of 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one?
3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one has a molecular weight of 429.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67532449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).