3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C21H18ClN3O3S — CID 11661872

IUPAC3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-12(14-6-5-13(11-26)8-15(14)22)28-17-9-18(29-20(17)21(23)27)16-10-24-19-4-2-3-7-25(16)19/h2-10,12,26H,11H2,1H3,(H2,23,27)/t12-/m1/s1
InChIKeyIJPYPJLGUTXXRY-GFCCVEGCSA-N
MW427.91 g/mol
LogP4.45
Rot. Bonds6

About 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 11661872) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID11661872
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-12(14-6-5-13(11-26)8-15(14)22)28-17-9-18(29-20(17)21(23)27)16-10-24-19-4-2-3-7-25(16)19/h2-10,12,26H,11H2,1H3,(H2,23,27)/t12-/m1/s1
InChIKeyIJPYPJLGUTXXRY-GFCCVEGCSA-N
XLogP4.45
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 11661872) is 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is IJPYPJLGUTXXRY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-12(14-6-5-13(11-26)8-15(14)22)28-17-9-18(29-20(17)21(23)27)16-10-24-19-4-2-3-7-25(16)19/h2-10,12,26H,11H2,1H3,(H2,23,27)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 11661872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).