6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C14H9ClN2O2S — CID 155733063

IUPAC6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(Sc3ccccc3)c2nc1Cl
InChIInChI=1S/C14H9ClN2O2S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)20-10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKeyXFIYJYRTVKHWOA-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.94
Rot. Bonds3

About 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid

6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 155733063) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID155733063
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(Sc3ccccc3)c2nc1Cl
InChIInChI=1S/C14H9ClN2O2S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)20-10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKeyXFIYJYRTVKHWOA-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 169264396
1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 155342158
2,6,7-trichloroquinoline-3-carboxylic acid
CID 22341156
6-chloro-2-phenylsulfanylpyridine-3-carboxylic acid
CID 63379834
3-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 69376423
2-(2,5-dihydroxypyrrole-1-carbonyl)benzoic acid
CID 91545022
tert-butyl(methyl)silane;2-chloro-8-hydroxyquinoline-3-carboxylic acid
CID 162016454
1-(4-bromo-1-phenylsulfanylindol-6-yl)ethanone
CID 167084459
6-chloro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 83668537
2,5-dichloro-6-cyanopyridine-3-carboxylic acid
CID 129097662
3-carboniodidoylnaphthalene-2-carboxylic acid
CID 154947844
2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 86645339

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 155733063) is 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cc2ccn(Sc3ccccc3)c2nc1Cl.
What is the InChIKey of 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is XFIYJYRTVKHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-12-11(14(18)19)8-9-6-7-17(13(9)16-12)20-10-4-2-1-3-5-10/h1-8H,(H,18,19).
What are the key properties of 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 304.76 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155733063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).