1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

C22H34N4O2S — CID 111660381

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C)N1CCc2sccc2C1
InChIInChI=1S/C22H34N4O2S/c1-6-23-21(25-14-22(5,27)19-11-16(3)28-17(19)4)24-12-15(2)26-9-7-20-18(13-26)8-10-29-20/h8,10-11,15,27H,6-7,9,12-14H2,1-5H3,(H2,23,24,25)
InChIKeyRYJKDEOVNDLSSZ-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.17
Rot. Bonds7

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111660381) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111660381
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C)N1CCc2sccc2C1
InChIInChI=1S/C22H34N4O2S/c1-6-23-21(25-14-22(5,27)19-11-16(3)28-17(19)4)24-12-15(2)26-9-7-20-18(13-26)8-10-29-20/h8,10-11,15,27H,6-7,9,12-14H2,1-5H3,(H2,23,24,25)
InChIKeyRYJKDEOVNDLSSZ-UHFFFAOYSA-N
XLogP3.17
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111660875
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111660633
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111662099
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111662098
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111200369
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413771
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111126538
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671609
N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-5-ethylthiophene-2-carboxamide
CID 51729385
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110944065

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111660381) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C)N1CCc2sccc2C1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is RYJKDEOVNDLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-6-23-21(25-14-22(5,27)19-11-16(3)28-17(19)4)24-12-15(2)26-9-7-20-18(13-26)8-10-29-20/h8,10-11,15,27H,6-7,9,12-14H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 418.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).