methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C25H19F2NO4S — CID 58172938

IUPACmethyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C25H19F2NO4S/c1-14-3-6-19(26)16(9-14)11-17(29)10-15-4-5-18(12-20(15)27)32-22-7-8-28-21-13-23(25(30)31-2)33-24(21)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCOAFKKNQNKBQAO-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.82
Rot. Bonds7

About methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 58172938) has the molecular formula C25H19F2NO4S and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID58172938
Molecular FormulaC25H19F2NO4S
Molecular Weight467.49 g/mol
Exact Mass467.10
IUPAC Namemethyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C25H19F2NO4S/c1-14-3-6-19(26)16(9-14)11-17(29)10-15-4-5-18(12-20(15)27)32-22-7-8-28-21-13-23(25(30)31-2)33-24(21)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCOAFKKNQNKBQAO-UHFFFAOYSA-N
XLogP5.82
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8a
CID 11518616
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
N-(4-(2-(3-acetylphenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44564669
Ethyl 4-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]butanoate
CID 86290273
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
CID 86290624
7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
CID 50915125
7-[3-Fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
CID 51040739
3-[({7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propanoic acid
CID 51040944
3-[[7-[3-Fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 51040945
4-[({7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]butanoic acid
CID 51040946

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 58172938) is methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)c2s1.
What is the InChIKey of methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is COAFKKNQNKBQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4S/c1-14-3-6-19(26)16(9-14)11-17(29)10-15-4-5-18(12-20(15)27)32-22-7-8-28-21-13-23(25(30)31-2)33-24(21)22/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 58172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).