5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine

C15H24N2O3S2 — CID 67026187

IUPAC5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCS(=O)(=O)N1CCc2sc(OCCCN3CCCC3)cc2C1
InChIInChI=1S/C15H24N2O3S2/c1-22(18,19)17-9-5-14-13(12-17)11-15(21-14)20-10-4-8-16-6-2-3-7-16/h11H,2-10,12H2,1H3
InChIKeyVKTIKCRQPGMLBK-UHFFFAOYSA-N
MW344.50 g/mol
LogP1.93
Rot. Bonds6

About 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 67026187) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID67026187
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCS(=O)(=O)N1CCc2sc(OCCCN3CCCC3)cc2C1
InChIInChI=1S/C15H24N2O3S2/c1-22(18,19)17-9-5-14-13(12-17)11-15(21-14)20-10-4-8-16-6-2-3-7-16/h11H,2-10,12H2,1H3
InChIKeyVKTIKCRQPGMLBK-UHFFFAOYSA-N
XLogP1.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 67026187) is 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine is CS(=O)(=O)N1CCc2sc(OCCCN3CCCC3)cc2C1.
What is the InChIKey of 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is VKTIKCRQPGMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-22(18,19)17-9-5-14-13(12-17)11-15(21-14)20-10-4-8-16-6-2-3-7-16/h11H,2-10,12H2,1H3.
What are the key properties of 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 344.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 67026187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).