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

C23H23ClN4O2S — CID 45271161

IUPAC3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCCNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIInChI=1S/C23H23ClN4O2S/c1-3-26-12-15-7-8-16(17(24)10-15)14(2)30-19-11-20(31-22(19)23(25)29)18-13-27-21-6-4-5-9-28(18)21/h4-11,13-14,26H,3,12H2,1-2H3,(H2,25,29)/t14-/m1/s1
InChIKeyZDIQYDZTCNQUCJ-CQSZACIVSA-N
MW454.98 g/mol
LogP5.06
Rot. Bonds8

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

3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45271161) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45271161
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESCCNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIInChI=1S/C23H23ClN4O2S/c1-3-26-12-15-7-8-16(17(24)10-15)14(2)30-19-11-20(31-22(19)23(25)29)18-13-27-21-6-4-5-9-28(18)21/h4-11,13-14,26H,3,12H2,1-2H3,(H2,25,29)/t14-/m1/s1
InChIKeyZDIQYDZTCNQUCJ-CQSZACIVSA-N
XLogP5.06
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.06
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-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45271161) is 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is CCNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is ZDIQYDZTCNQUCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-3-26-12-15-7-8-16(17(24)10-15)14(2)30-19-11-20(31-22(19)23(25)29)18-13-27-21-6-4-5-9-28(18)21/h4-11,13-14,26H,3,12H2,1-2H3,(H2,25,29)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 5.06, 8 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-(ethylaminomethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45271161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).