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

C22H20N4O2S — CID 87050825

IUPAC[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-17-8-6-15(7-9-17)20-24-18-4-2-11-23-21(18)26(20)16-10-12-25(14-16)22(27)19-5-3-13-29-19/h2-9,11,13,16H,10,12,14H2,1H3
InChIKeyBSQMWFIBSQLPRL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.26
Rot. Bonds4

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

[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 87050825) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID87050825
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-17-8-6-15(7-9-17)20-24-18-4-2-11-23-21(18)26(20)16-10-12-25(14-16)22(27)19-5-3-13-29-19/h2-9,11,13,16H,10,12,14H2,1H3
InChIKeyBSQMWFIBSQLPRL-UHFFFAOYSA-N
XLogP4.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 87050825) is [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is COc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3cccs3)C2)cc1.
What is the InChIKey of [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BSQMWFIBSQLPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-17-8-6-15(7-9-17)20-24-18-4-2-11-23-21(18)26(20)16-10-12-25(14-16)22(27)19-5-3-13-29-19/h2-9,11,13,16H,10,12,14H2,1H3.
What are the key properties of [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 404.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 87050825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).