[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate

C21H22ClN2O4S+ — CID 18516241

IUPAC[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate
SMILESCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)c[n+](COC(=O)C(C)(C)C)cc2s1
InChIInChI=1S/C21H21ClN2O4S/c1-21(2,3)20(26)27-12-24-10-16(28-14-7-5-13(22)6-8-14)15-9-17(19(25)23-4)29-18(15)11-24/h5-11H,12H2,1-4H3/p+1
InChIKeyFEQAXYJLPXEOFM-UHFFFAOYSA-O
MW433.94 g/mol
LogP4.54
Rot. Bonds5

About [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate

[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 18516241) has the molecular formula C21H22ClN2O4S+ and a molecular weight of 433.94 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID18516241
Molecular FormulaC21H22ClN2O4S+
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate
SMILESCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)c[n+](COC(=O)C(C)(C)C)cc2s1
InChIInChI=1S/C21H21ClN2O4S/c1-21(2,3)20(26)27-12-24-10-16(28-14-7-5-13(22)6-8-14)15-9-17(19(25)23-4)29-18(15)11-24/h5-11H,12H2,1-4H3/p+1
InChIKeyFEQAXYJLPXEOFM-UHFFFAOYSA-O
XLogP4.54
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate 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 [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate (CID 18516241) is [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate is CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)c[n+](COC(=O)C(C)(C)C)cc2s1.
What is the InChIKey of [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FEQAXYJLPXEOFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O4S/c1-21(2,3)20(26)27-12-24-10-16(28-14-7-5-13(22)6-8-14)15-9-17(19(25)23-4)29-18(15)11-24/h5-11H,12H2,1-4H3/p+1.
What are the key properties of [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate?
[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 433.94 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18516241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).