2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C22H33IN4OS — CID 111665097

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(24-12-9-20(27)18-7-5-4-6-8-18)25-15-17(2)26-13-10-21-19(16-26)11-14-28-21;/h4-8,11,14,17,20,27H,3,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyLFJGLXYTPRCXIZ-UHFFFAOYSA-N
MW528.50 g/mol
LogP3.79
Rot. Bonds8

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111665097) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111665097
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(24-12-9-20(27)18-7-5-4-6-8-18)25-15-17(2)26-13-10-21-19(16-26)11-14-28-21;/h4-8,11,14,17,20,27H,3,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyLFJGLXYTPRCXIZ-UHFFFAOYSA-N
XLogP3.79
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350846
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416762
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110944065
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
N-[2-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927215
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971966
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642667
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109416925
(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550333
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189204
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111665395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111665097) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2sccc2C1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is LFJGLXYTPRCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-23-22(24-12-9-20(27)18-7-5-4-6-8-18)25-15-17(2)26-13-10-21-19(16-26)11-14-28-21;/h4-8,11,14,17,20,27H,3,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 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)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111665097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).