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

C20H26ClIN4OS — CID 111196921

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C20H25ClN4OS.HI/c1-2-22-20(23-10-7-15-3-5-17(21)6-4-15)24-13-19(26)25-11-8-18-16(14-25)9-12-27-18;/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H2,22,23,24);1H
InChIKeyLXZZOVXTEHEYJI-UHFFFAOYSA-N
MW532.88 g/mol
LogP3.70
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111196921) has the molecular formula C20H26ClIN4OS and a molecular weight of 532.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
PubChem CID111196921
Molecular FormulaC20H26ClIN4OS
Molecular Weight532.88 g/mol
Exact Mass532.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C20H25ClN4OS.HI/c1-2-22-20(23-10-7-15-3-5-17(21)6-4-15)24-13-19(26)25-11-8-18-16(14-25)9-12-27-18;/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H2,22,23,24);1H
InChIKeyLXZZOVXTEHEYJI-UHFFFAOYSA-N
XLogP3.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111214476
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934227
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002206
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110982205
1-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110958668
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957727
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938449
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972481
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 111196921) is 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is LXZZOVXTEHEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS.HI/c1-2-22-20(23-10-7-15-3-5-17(21)6-4-15)24-13-19(26)25-11-8-18-16(14-25)9-12-27-18;/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 532.88 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).