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

C23H23ClN4O2S — CID 45272066

IUPAC3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl
InChIInChI=1S/C23H23ClN4O2S/c1-14(16-8-7-15(10-17(16)24)13-27(2)3)30-19-11-20(31-22(19)23(25)29)18-12-26-21-6-4-5-9-28(18)21/h4-12,14H,13H2,1-3H3,(H2,25,29)/t14-/m1/s1
InChIKeyHJHRRHSCQOCGQG-CQSZACIVSA-N
MW454.98 g/mol
LogP5.02
Rot. Bonds7

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

3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45272066) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45272066
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl
InChIInChI=1S/C23H23ClN4O2S/c1-14(16-8-7-15(10-17(16)24)13-27(2)3)30-19-11-20(31-22(19)23(25)29)18-12-26-21-6-4-5-9-28(18)21/h4-12,14H,13H2,1-3H3,(H2,25,29)/t14-/m1/s1
InChIKeyHJHRRHSCQOCGQG-CQSZACIVSA-N
XLogP5.02
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45272066) is 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is HJHRRHSCQOCGQG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-14(16-8-7-15(10-17(16)24)13-27(2)3)30-19-11-20(31-22(19)23(25)29)18-12-26-21-6-4-5-9-28(18)21/h4-12,14H,13H2,1-3H3,(H2,25,29)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45272066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).