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

C26H22FN3O3S — CID 67531571

IUPAC2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(C(=O)n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CNC4)sc32)cc1
InChIInChI=1S/C26H22FN3O3S/c1-14-3-5-16(6-4-14)25(33)30-21(31)10-8-19-22(23(32)17-7-9-20(27)15(2)11-17)24(34-26(19)30)29-18-12-28-13-18/h3-11,18,28-29H,12-13H2,1-2H3
InChIKeyUSOGFYMVFFQRQX-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.12
Rot. Bonds5

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

2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one (PubChem CID 67531571) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one
PubChem CID67531571
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(C(=O)n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CNC4)sc32)cc1
InChIInChI=1S/C26H22FN3O3S/c1-14-3-5-16(6-4-14)25(33)30-21(31)10-8-19-22(23(32)17-7-9-20(27)15(2)11-17)24(34-26(19)30)29-18-12-28-13-18/h3-11,18,28-29H,12-13H2,1-2H3
InChIKeyUSOGFYMVFFQRQX-UHFFFAOYSA-N
XLogP4.12
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(4-fluoro-3-methylbenzoyl)-7-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]thieno[2,3-b]pyridin-6-one
CID 67533692
2-amino-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
CID 67532793
3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
CID 67532815
3-benzoyl-2-[(1-methylazetidin-3-yl)amino]-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
CID 67532449
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
2-(azetidin-3-yl)-1-(4-fluoro-3-methylphenyl)propan-1-one
CID 116680644
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
(4-fluoro-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 82081761
3-(cyclopropylamino)-1-(4-fluoro-3-methylphenyl)propan-1-one
CID 94258396

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one (CID 67531571) is 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one is Cc1ccc(C(=O)n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CNC4)sc32)cc1.
What is the InChIKey of 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
The InChIKey is USOGFYMVFFQRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-14-3-5-16(6-4-14)25(33)30-21(31)10-8-19-22(23(32)17-7-9-20(27)15(2)11-17)24(34-26(19)30)29-18-12-28-13-18/h3-11,18,28-29H,12-13H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one?
2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one has a molecular weight of 475.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylamino)-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylbenzoyl)thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67531571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).