4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid

C22H13FN2O2S — CID 68777760

IUPAC4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4csc5ccccc45)cc23)cc1F
InChIInChI=1S/C22H13FN2O2S/c23-19-8-12(5-6-15(19)22(26)27)17-10-25-21-16(17)7-13(9-24-21)18-11-28-20-4-2-1-3-14(18)20/h1-11H,(H,24,25)(H,26,27)
InChIKeyCGDJWCNAWJFKPQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.95
Rot. Bonds3

About 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid

4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid (PubChem CID 68777760) has the molecular formula C22H13FN2O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid
PubChem CID68777760
Molecular FormulaC22H13FN2O2S
Molecular Weight388.42 g/mol
Exact Mass388.07
IUPAC Name4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4csc5ccccc45)cc23)cc1F
InChIInChI=1S/C22H13FN2O2S/c23-19-8-12(5-6-15(19)22(26)27)17-10-25-21-16(17)7-13(9-24-21)18-11-28-20-4-2-1-3-14(18)20/h1-11H,(H,24,25)(H,26,27)
InChIKeyCGDJWCNAWJFKPQ-UHFFFAOYSA-N
XLogP5.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid (CID 68777760) is 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2c[nH]c3ncc(-c4csc5ccccc45)cc23)cc1F.
What is the InChIKey of 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid?
The InChIKey is CGDJWCNAWJFKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O2S/c23-19-8-12(5-6-15(19)22(26)27)17-10-25-21-16(17)7-13(9-24-21)18-11-28-20-4-2-1-3-14(18)20/h1-11H,(H,24,25)(H,26,27).
What are the key properties of 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid?
4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid has a molecular weight of 388.42 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 68777760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).