2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine

C16H17BrN4O2S2 — CID 87054382

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccc(Br)s3)C2)nc2cccnc21
InChIInChI=1S/C16H17BrN4O2S2/c1-2-21-15(19-12-4-3-8-18-16(12)21)11-7-9-20(10-11)25(22,23)14-6-5-13(17)24-14/h3-6,8,11H,2,7,9-10H2,1H3
InChIKeyZULRZKQXEFGOAS-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.45
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine

2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine (PubChem CID 87054382) has the molecular formula C16H17BrN4O2S2 and a molecular weight of 441.38 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine
PubChem CID87054382
Molecular FormulaC16H17BrN4O2S2
Molecular Weight441.38 g/mol
Exact Mass440.00
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccc(Br)s3)C2)nc2cccnc21
InChIInChI=1S/C16H17BrN4O2S2/c1-2-21-15(19-12-4-3-8-18-16(12)21)11-7-9-20(10-11)25(22,23)14-6-5-13(17)24-14/h3-6,8,11H,2,7,9-10H2,1H3
InChIKeyZULRZKQXEFGOAS-UHFFFAOYSA-N
XLogP3.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 95110352
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-3-propylimidazo[4,5-b]pyridine
CID 95110380
2-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-yl]-3-propylimidazo[4,5-b]pyridine
CID 53191312
4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 97416558
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 97416535
[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 53191158
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95110115
[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 95110108
1-(5-bromothiophen-2-yl)sulfonyl-3,4-dimethylpiperidine
CID 115872296
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97416537
2-[(3R)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-3-methylimidazo[4,5-b]pyridine
CID 95110331
1-[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 95110122

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine (CID 87054382) is 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine is CCn1c(C2CCN(S(=O)(=O)c3ccc(Br)s3)C2)nc2cccnc21.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine?
The InChIKey is ZULRZKQXEFGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S2/c1-2-21-15(19-12-4-3-8-18-16(12)21)11-7-9-20(10-11)25(22,23)14-6-5-13(17)24-14/h3-6,8,11H,2,7,9-10H2,1H3.
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine?
2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine has a molecular weight of 441.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 87054382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).