2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

C20H13N3O2S2 — CID 163695171

IUPAC2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3cccs3)cnc21
InChIInChI=1S/C20H13N3O2S2/c24-27(15-5-2-1-3-6-15)23-13-17(20-21-8-9-25-20)16-11-14(12-22-19(16)23)18-7-4-10-26-18/h1-13H
InChIKeyJWIXERLHYRCBAY-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.99
Rot. Bonds4

About 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (PubChem CID 163695171) has the molecular formula C20H13N3O2S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
PubChem CID163695171
Molecular FormulaC20H13N3O2S2
Molecular Weight391.48 g/mol
Exact Mass391.04
IUPAC Name2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3cccs3)cnc21
InChIInChI=1S/C20H13N3O2S2/c24-27(15-5-2-1-3-6-15)23-13-17(20-21-8-9-25-20)16-11-14(12-22-19(16)23)18-7-4-10-26-18/h1-13H
InChIKeyJWIXERLHYRCBAY-UHFFFAOYSA-N
XLogP4.99
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;2-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 161300103
2-[1-(benzenesulfinyl)-5-thiophen-2-ylindol-3-yl]ethanamine;hydrochloride
CID 70076732
2-chloro-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 53222494
6-thiophen-2-yl-[1,3]oxazolo[4,5-b]pyridine
CID 117000867
3-(1,3-oxazol-2-yl)benzenesulfinic acid
CID 68532159
2-methyl-5-thiophen-2-ylpyrimidine
CID 54054310
2-(furan-2-yl)-1,3-oxazole;1,3-oxazole;2-thiophen-2-ylfuran
CID 161151792
5-phenyl-2-thiophen-2-yl-1,3-oxazole
CID 4303653
2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole
CID 21050971
2-bromo-5-thiophen-2-ylpyrimidine
CID 66520182
2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole
CID 177262076
2-(3,4-diphenylphenyl)thiophene
CID 150825396

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The IUPAC name of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (CID 163695171) is 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is O=S(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3cccs3)cnc21.
What is the InChIKey of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The InChIKey is JWIXERLHYRCBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S2/c24-27(15-5-2-1-3-6-15)23-13-17(20-21-8-9-25-20)16-11-14(12-22-19(16)23)18-7-4-10-26-18/h1-13H.
What are the key properties of 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole has a molecular weight of 391.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfinyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is sourced from PubChem (CID 163695171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).