1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C20H26FIN4O2S — CID 111678549

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O2S.HI/c1-14(27-17-5-3-16(21)4-6-17)11-23-20(22-2)24-12-19(26)25-9-7-18-15(13-25)8-10-28-18;/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyHHNQRDSLHPKCMZ-UHFFFAOYSA-N
MW532.42 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111678549) has the molecular formula C20H26FIN4O2S and a molecular weight of 532.42 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111678549
Molecular FormulaC20H26FIN4O2S
Molecular Weight532.42 g/mol
Exact Mass532.08
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2sccc2C1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O2S.HI/c1-14(27-17-5-3-16(21)4-6-17)11-23-20(22-2)24-12-19(26)25-9-7-18-15(13-25)8-10-28-18;/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyHHNQRDSLHPKCMZ-UHFFFAOYSA-N
XLogP3.02
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 53.02
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

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine
CID 111937141
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362939
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203892
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956954
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307292
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231015
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854304
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684253
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295624
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403796
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111678549) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2sccc2C1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is HHNQRDSLHPKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S.HI/c1-14(27-17-5-3-16(21)4-6-17)11-23-20(22-2)24-12-19(26)25-9-7-18-15(13-25)8-10-28-18;/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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)-2-oxoethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).