(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C17H29IN4OS — CID 111550333

IUPAC(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H28N4OS.HI/c1-3-18-17(21-7-4-15(22)12-21)19-10-13(2)20-8-5-16-14(11-20)6-9-23-16;/h6,9,13,15,22H,3-5,7-8,10-12H2,1-2H3,(H,18,19);1H/t13?,15-;/m1./s1
InChIKeyDCQNJYMKYVGUAM-UQKHFXBCSA-N
MW464.42 g/mol
LogP2.14
Rot. Bonds4

About (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550333) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550333
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H28N4OS.HI/c1-3-18-17(21-7-4-15(22)12-21)19-10-13(2)20-8-5-16-14(11-20)6-9-23-16;/h6,9,13,15,22H,3-5,7-8,10-12H2,1-2H3,(H,18,19);1H/t13?,15-;/m1./s1
InChIKeyDCQNJYMKYVGUAM-UQKHFXBCSA-N
XLogP2.14
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745714
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205039
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110944065
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167047
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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
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
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111067735
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
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381945
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-propan-2-ylguanidine
CID 111067700
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350846

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550333) is (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCc2sccc2C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DCQNJYMKYVGUAM-UQKHFXBCSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-3-18-17(21-7-4-15(22)12-21)19-10-13(2)20-8-5-16-14(11-20)6-9-23-16;/h6,9,13,15,22H,3-5,7-8,10-12H2,1-2H3,(H,18,19);1H/t13?,15-;/m1./s1.
What are the key properties of (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).