N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

C26H18ClN3S — CID 11604589

IUPACN-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
SMILESClc1ccccc1CNc1c(-c2ccc(C#Cc3ccccc3)s2)nc2ccccn12
InChIInChI=1S/C26H18ClN3S/c27-22-11-5-4-10-20(22)18-28-26-25(29-24-12-6-7-17-30(24)26)23-16-15-21(31-23)14-13-19-8-2-1-3-9-19/h1-12,15-17,28H,18H2
InChIKeyNLFLHPGHSHZKIW-UHFFFAOYSA-N
MW439.97 g/mol
LogP6.73
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (PubChem CID 11604589) has the molecular formula C26H18ClN3S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
PubChem CID11604589
Molecular FormulaC26H18ClN3S
Molecular Weight439.97 g/mol
Exact Mass439.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
SMILESClc1ccccc1CNc1c(-c2ccc(C#Cc3ccccc3)s2)nc2ccccn12
InChIInChI=1S/C26H18ClN3S/c27-22-11-5-4-10-20(22)18-28-26-25(29-24-12-6-7-17-30(24)26)23-16-15-21(31-23)14-13-19-8-2-1-3-9-19/h1-12,15-17,28H,18H2
InChIKeyNLFLHPGHSHZKIW-UHFFFAOYSA-N
XLogP6.73
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (CID 11604589) is N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is Clc1ccccc1CNc1c(-c2ccc(C#Cc3ccccc3)s2)nc2ccccn12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
The InChIKey is NLFLHPGHSHZKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3S/c27-22-11-5-4-10-20(22)18-28-26-25(29-24-12-6-7-17-30(24)26)23-16-15-21(31-23)14-13-19-8-2-1-3-9-19/h1-12,15-17,28H,18H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?
N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine has a molecular weight of 439.97 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 11604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).