2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

C15H13N3O2S — CID 82795827

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)9-5-10-13(16-7-9)18-14(17-10)12-6-8-3-1-2-4-11(8)21-12/h5-7H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyYVBHZPQTTRLYFA-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.26
Rot. Bonds2

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 82795827) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID82795827
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)9-5-10-13(16-7-9)18-14(17-10)12-6-8-3-1-2-4-11(8)21-12/h5-7H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyYVBHZPQTTRLYFA-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid (CID 82795827) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is YVBHZPQTTRLYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)9-5-10-13(16-7-9)18-14(17-10)12-6-8-3-1-2-4-11(8)21-12/h5-7H,1-4H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 82795827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).