6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one

C21H17FN2O3S — CID 162228860

IUPAC6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCCOc1ccc(F)cc1-c1cnc2c(c1)N(CC(=O)c1cccs1)C(=O)C2
InChIInChI=1S/C21H17FN2O3S/c1-2-27-19-6-5-14(22)9-15(19)13-8-17-16(23-11-13)10-21(26)24(17)12-18(25)20-4-3-7-28-20/h3-9,11H,2,10,12H2,1H3
InChIKeyZVDDTDVXTUINAY-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.12
Rot. Bonds6

About 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one

6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 162228860) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID162228860
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCCOc1ccc(F)cc1-c1cnc2c(c1)N(CC(=O)c1cccs1)C(=O)C2
InChIInChI=1S/C21H17FN2O3S/c1-2-27-19-6-5-14(22)9-15(19)13-8-17-16(23-11-13)10-21(26)24(17)12-18(25)20-4-3-7-28-20/h3-9,11H,2,10,12H2,1H3
InChIKeyZVDDTDVXTUINAY-UHFFFAOYSA-N
XLogP4.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyridin-3-yl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877944
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405378
N-(4-methoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1088994
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917799
N-[4-(4-Fluoro-2-methoxy-phenyl)-6-methyl-pyridin-3-yl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-trifluoromethyl-benzamide
CID 70663579
US10617676, Example 462
CID 134493854
2-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216728
N-(4-ethoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1292707
US10617676, Example 460
CID 134494103
US10617676, Example 463
CID 134493640
US10617676, Example 458
CID 134493938
1-(4-Methoxyphenyl)-4-[2-(thiophen-2-YL)pyridine-4-carbonyl]piperazine
CID 53119694

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one (CID 162228860) is 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one is CCOc1ccc(F)cc1-c1cnc2c(c1)N(CC(=O)c1cccs1)C(=O)C2.
What is the InChIKey of 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is ZVDDTDVXTUINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-2-27-19-6-5-14(22)9-15(19)13-8-17-16(23-11-13)10-21(26)24(17)12-18(25)20-4-3-7-28-20/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 396.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-fluorophenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 162228860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).