2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

C13H21ClN2O4S3 — CID 45260236

IUPAC2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCOCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIInChI=1S/C13H20N2O4S3.ClH/c1-9(15-3-4-19-6-5-18-2)11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-9,15H,3-6H2,1-2H3,(H2,14,16,17);1H
InChIKeyFDOKKYLHIDPGDL-UHFFFAOYSA-N
MW400.98 g/mol
LogP2.35
Rot. Bonds9

About 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (PubChem CID 45260236) has the molecular formula C13H21ClN2O4S3 and a molecular weight of 400.98 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
PubChem CID45260236
Molecular FormulaC13H21ClN2O4S3
Molecular Weight400.98 g/mol
Exact Mass400.04
IUPAC Name2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCOCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIInChI=1S/C13H20N2O4S3.ClH/c1-9(15-3-4-19-6-5-18-2)11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-9,15H,3-6H2,1-2H3,(H2,14,16,17);1H
InChIKeyFDOKKYLHIDPGDL-UHFFFAOYSA-N
XLogP2.35
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The IUPAC name of 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (CID 45260236) is 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.
What is the SMILES notation for 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The canonical SMILES for 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is COCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1.Cl.
What is the InChIKey of 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The InChIKey is FDOKKYLHIDPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S3.ClH/c1-9(15-3-4-19-6-5-18-2)11-7-10-8-12(22(14,16)17)21-13(10)20-11;/h7-9,15H,3-6H2,1-2H3,(H2,14,16,17);1H.
What are the key properties of 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyethoxy)ethylamino]ethyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is sourced from PubChem (CID 45260236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).