[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

C17H18N4OS — CID 95110115

IUPAC[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCCn1c([C@H]2CCN(C(=O)c3cccs3)C2)nc2cccnc21
InChIInChI=1S/C17H18N4OS/c1-2-21-15(19-13-5-3-8-18-16(13)21)12-7-9-20(11-12)17(22)14-6-4-10-23-14/h3-6,8,10,12H,2,7,9,11H2,1H3/t12-/m0/s1
InChIKeyIVNXIOBLZNZHKD-LBPRGKRZSA-N
MW326.42 g/mol
LogP3.14
Rot. Bonds3

About [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 95110115) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID95110115
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCCn1c([C@H]2CCN(C(=O)c3cccs3)C2)nc2cccnc21
InChIInChI=1S/C17H18N4OS/c1-2-21-15(19-13-5-3-8-18-16(13)21)12-7-9-20(11-12)17(22)14-6-4-10-23-14/h3-6,8,10,12H,2,7,9,11H2,1H3/t12-/m0/s1
InChIKeyIVNXIOBLZNZHKD-LBPRGKRZSA-N
XLogP3.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95110214
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 97416535
[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 97416540
[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 95110108
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97416537
[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 97416546
[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 53191158
(3-chlorophenyl)-[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
CID 95110110
1-[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 95110122
(5-methylthiophen-2-yl)-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
CID 87054265
1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 95110139
(5-chlorothiophen-2-yl)-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
CID 95110164

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 95110115) is [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is CCn1c([C@H]2CCN(C(=O)c3cccs3)C2)nc2cccnc21.
What is the InChIKey of [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is IVNXIOBLZNZHKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-21-15(19-13-5-3-8-18-16(13)21)12-7-9-20(11-12)17(22)14-6-4-10-23-14/h3-6,8,10,12H,2,7,9,11H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 326.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 95110115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).