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

C17H23IN4OS — CID 111078768

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCN2CCc3sccc3C2)cc1.I
InChIInChI=1S/C17H22N4OS.HI/c1-22-15-4-2-14(3-5-15)20-17(18)19-8-10-21-9-6-16-13(12-21)7-11-23-16;/h2-5,7,11H,6,8-10,12H2,1H3,(H3,18,19,20);1H
InChIKeyORTAZDSIEABLOM-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.16
Rot. Bonds5

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111078768) has the molecular formula C17H23IN4OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111078768
Molecular FormulaC17H23IN4OS
Molecular Weight458.37 g/mol
Exact Mass458.06
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCN2CCc3sccc3C2)cc1.I
InChIInChI=1S/C17H22N4OS.HI/c1-22-15-4-2-14(3-5-15)20-17(18)19-8-10-21-9-6-16-13(12-21)7-11-23-16;/h2-5,7,11H,6,8-10,12H2,1H3,(H3,18,19,20);1H
InChIKeyORTAZDSIEABLOM-UHFFFAOYSA-N
XLogP3.16
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.16
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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111078837
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111078789
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171434
1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110030520
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111078803
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067740
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111078805
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111078768) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCN2CCc3sccc3C2)cc1.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is ORTAZDSIEABLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.HI/c1-22-15-4-2-14(3-5-15)20-17(18)19-8-10-21-9-6-16-13(12-21)7-11-23-16;/h2-5,7,11H,6,8-10,12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 458.37 g/mol, XLogP of 3.16, 5 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-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111078768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).