6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine

C23H32N2O3S2 — CID 24947596

IUPAC6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc(OCCCN4CCCCC4)sc3C2)cc1
InChIInChI=1S/C23H32N2O3S2/c1-2-19-7-9-21(10-8-19)30(26,27)25-15-11-20-17-23(29-22(20)18-25)28-16-6-14-24-12-4-3-5-13-24/h7-10,17H,2-6,11-16,18H2,1H3
InChIKeyQKQILWDVOVZFCK-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.31
Rot. Bonds8

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

6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine (PubChem CID 24947596) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine.

Molecular Properties

Compound Name6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
PubChem CID24947596
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC Name6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc(OCCCN4CCCCC4)sc3C2)cc1
InChIInChI=1S/C23H32N2O3S2/c1-2-19-7-9-21(10-8-19)30(26,27)25-15-11-20-17-23(29-22(20)18-25)28-16-6-14-24-12-4-3-5-13-24/h7-10,17H,2-6,11-16,18H2,1H3
InChIKeyQKQILWDVOVZFCK-UHFFFAOYSA-N
XLogP4.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.31
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 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine?
The IUPAC name of 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine (CID 24947596) is 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine.
What is the SMILES notation for 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine?
The canonical SMILES for 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine is CCc1ccc(S(=O)(=O)N2CCc3cc(OCCCN4CCCCC4)sc3C2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine?
The InChIKey is QKQILWDVOVZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-2-19-7-9-21(10-8-19)30(26,27)25-15-11-20-17-23(29-22(20)18-25)28-16-6-14-24-12-4-3-5-13-24/h7-10,17H,2-6,11-16,18H2,1H3.
What are the key properties of 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine?
6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine has a molecular weight of 448.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine is sourced from PubChem (CID 24947596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).