2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

C13H21ClN2O4S3 — CID 14460475

IUPAC2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCOCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIInChI=1S/C13H20N2O4S3.ClH/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17);1H
InChIKeyNKQXEDDHPINCPD-UHFFFAOYSA-N
MW400.98 g/mol
LogP2.17
Rot. Bonds10

About 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (PubChem CID 14460475) has the molecular formula C13H21ClN2O4S3 and a molecular weight of 400.98 g/mol. Its IUPAC name is 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
PubChem CID14460475
Molecular FormulaC13H21ClN2O4S3
Molecular Weight400.98 g/mol
Exact Mass400.04
IUPAC Name2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCOCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIInChI=1S/C13H20N2O4S3.ClH/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17);1H
InChIKeyNKQXEDDHPINCPD-UHFFFAOYSA-N
XLogP2.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride 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 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The IUPAC name of 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (CID 14460475) is 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.
What is the SMILES notation for 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The canonical SMILES for 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is COCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl.
What is the InChIKey of 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The InChIKey is NKQXEDDHPINCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S3.ClH/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17);1H.
What are the key properties of 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is sourced from PubChem (CID 14460475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).