2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

C11H17ClN2O3S3 — CID 14460463

IUPAC2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1
InChIInChI=1S/C11H16N2O3S3.ClH/c12-19(15,16)10-6-8-5-9(17-11(8)18-10)7-13-3-1-2-4-14;/h5-6,13-14H,1-4,7H2,(H2,12,15,16);1H
InChIKeyYVPUTQNTLVURQR-UHFFFAOYSA-N
MW356.92 g/mol
LogP1.89
Rot. Bonds7

About 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride

2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (PubChem CID 14460463) has the molecular formula C11H17ClN2O3S3 and a molecular weight of 356.92 g/mol. Its IUPAC name is 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
PubChem CID14460463
Molecular FormulaC11H17ClN2O3S3
Molecular Weight356.92 g/mol
Exact Mass356.01
IUPAC Name2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1
InChIInChI=1S/C11H16N2O3S3.ClH/c12-19(15,16)10-6-8-5-9(17-11(8)18-10)7-13-3-1-2-4-14;/h5-6,13-14H,1-4,7H2,(H2,12,15,16);1H
InChIKeyYVPUTQNTLVURQR-UHFFFAOYSA-N
XLogP1.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The IUPAC name of 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride (CID 14460463) is 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride.
What is the SMILES notation for 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The canonical SMILES for 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is Cl.NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1.
What is the InChIKey of 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
The InChIKey is YVPUTQNTLVURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S3.ClH/c12-19(15,16)10-6-8-5-9(17-11(8)18-10)7-13-3-1-2-4-14;/h5-6,13-14H,1-4,7H2,(H2,12,15,16);1H.
What are the key properties of 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride?
2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride has a molecular weight of 356.92 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxybutylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride is sourced from PubChem (CID 14460463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).