methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate

C22H20N4O3S — CID 20867660

IUPACmethyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-22(28)15-6-8-16(9-7-15)24-20(27)11-10-19-25-18-5-2-12-23-21(18)26(19)14-17-4-3-13-30-17/h2-9,12-13H,10-11,14H2,1H3,(H,24,27)
InChIKeyUDZUGFHTQCAEKP-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate

methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate (PubChem CID 20867660) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate
PubChem CID20867660
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Namemethyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-22(28)15-6-8-16(9-7-15)24-20(27)11-10-19-25-18-5-2-12-23-21(18)26(19)14-17-4-3-13-30-17/h2-9,12-13H,10-11,14H2,1H3,(H,24,27)
InChIKeyUDZUGFHTQCAEKP-UHFFFAOYSA-N
XLogP3.90
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate (CID 20867660) is methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate?
The InChIKey is UDZUGFHTQCAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-22(28)15-6-8-16(9-7-15)24-20(27)11-10-19-25-18-5-2-12-23-21(18)26(19)14-17-4-3-13-30-17/h2-9,12-13H,10-11,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate?
methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate is sourced from PubChem (CID 20867660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).