ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate

C22H21N3O4S2 — CID 23362810

IUPACethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SCCNS(=O)(=O)c3cccc4ccccc34)cccc2n1
InChIInChI=1S/C22H21N3O4S2/c1-2-29-22(26)18-15-25-20(24-18)11-6-12-21(25)30-14-13-23-31(27,28)19-10-5-8-16-7-3-4-9-17(16)19/h3-12,15,23H,2,13-14H2,1H3
InChIKeyCBVGWUYTXDWQAT-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.73
Rot. Bonds8

About ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 23362810) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID23362810
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Nameethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SCCNS(=O)(=O)c3cccc4ccccc34)cccc2n1
InChIInChI=1S/C22H21N3O4S2/c1-2-29-22(26)18-15-25-20(24-18)11-6-12-21(25)30-14-13-23-31(27,28)19-10-5-8-16-7-3-4-9-17(16)19/h3-12,15,23H,2,13-14H2,1H3
InChIKeyCBVGWUYTXDWQAT-UHFFFAOYSA-N
XLogP3.73
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate (CID 23362810) is ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1cn2c(SCCNS(=O)(=O)c3cccc4ccccc34)cccc2n1.
What is the InChIKey of ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is CBVGWUYTXDWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-2-29-22(26)18-15-25-20(24-18)11-6-12-21(25)30-14-13-23-31(27,28)19-10-5-8-16-7-3-4-9-17(16)19/h3-12,15,23H,2,13-14H2,1H3.
What are the key properties of ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 23362810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).