thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride

C20H24ClNO3S2 — CID 161014516

IUPACthiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride
SMILESO=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OCc1cccs1.[Cl-]
InChIInChI=1S/C20H24NO3S2.ClH/c22-18(19-4-2-10-26-19)13-21-7-5-15(6-8-21)16(12-21)11-20(23)24-14-17-3-1-9-25-17;/h1-4,9-10,15-16H,5-8,11-14H2;1H/q+1;/p-1/t15?,16-,21?;/m0./s1
InChIKeyMPDOHRSBQOWHNB-DMEOCDBTSA-M
MW426.00 g/mol
LogP0.99
Rot. Bonds7

About thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride

thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride (PubChem CID 161014516) has the molecular formula C20H24ClNO3S2 and a molecular weight of 426.00 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride
PubChem CID161014516
Molecular FormulaC20H24ClNO3S2
Molecular Weight426.00 g/mol
Exact Mass425.09
IUPAC Namethiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride
SMILESO=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OCc1cccs1.[Cl-]
InChIInChI=1S/C20H24NO3S2.ClH/c22-18(19-4-2-10-26-19)13-21-7-5-15(6-8-21)16(12-21)11-20(23)24-14-17-3-1-9-25-17;/h1-4,9-10,15-16H,5-8,11-14H2;1H/q+1;/p-1/t15?,16-,21?;/m0./s1
InChIKeyMPDOHRSBQOWHNB-DMEOCDBTSA-M
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride?
The IUPAC name of thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride (CID 161014516) is thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride.
What is the SMILES notation for thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride?
The canonical SMILES for thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride is O=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OCc1cccs1.[Cl-].
What is the InChIKey of thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride?
The InChIKey is MPDOHRSBQOWHNB-DMEOCDBTSA-M. The full InChI is InChI=1S/C20H24NO3S2.ClH/c22-18(19-4-2-10-26-19)13-21-7-5-15(6-8-21)16(12-21)11-20(23)24-14-17-3-1-9-25-17;/h1-4,9-10,15-16H,5-8,11-14H2;1H/q+1;/p-1/t15?,16-,21?;/m0./s1.
What are the key properties of thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride?
thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride has a molecular weight of 426.00 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate chloride is sourced from PubChem (CID 161014516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).