2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

C16H29IN4OS — CID 111896548

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NCCOCC.I
InChIInChI=1S/C16H28N4OS.HI/c1-3-17-16(19-8-11-21-4-2)18-7-10-20-9-5-15-14(13-20)6-12-22-15;/h6,12H,3-5,7-11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDQKNWEFCRDOQMX-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.32
Rot. Bonds8

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111896548) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111896548
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NCCOCC.I
InChIInChI=1S/C16H28N4OS.HI/c1-3-17-16(19-8-11-21-4-2)18-7-10-20-9-5-15-14(13-20)6-12-22-15;/h6,12H,3-5,7-11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDQKNWEFCRDOQMX-UHFFFAOYSA-N
XLogP2.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942138
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236843
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339205
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945160
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111532002
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614940
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893725
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563987
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
3-[2-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670771
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939681
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (CID 111896548) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN1CCc2sccc2C1)NCCOCC.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is DQKNWEFCRDOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-3-17-16(19-8-11-21-4-2)18-7-10-20-9-5-15-14(13-20)6-12-22-15;/h6,12H,3-5,7-11,13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111896548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).