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

C18H25IN4OS2 — CID 111956954

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCC(=O)N2CCc3sccc3C2)s1.I
InChIInChI=1S/C18H24N4OS2.HI/c1-3-14-4-5-15(25-14)10-20-18(19-2)21-11-17(23)22-8-6-16-13(12-22)7-9-24-16;/h4-5,7,9H,3,6,8,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyRLIAZSGANZLOTC-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.24
Rot. Bonds5

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111956954) has the molecular formula C18H25IN4OS2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111956954
Molecular FormulaC18H25IN4OS2
Molecular Weight504.46 g/mol
Exact Mass504.05
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCC(=O)N2CCc3sccc3C2)s1.I
InChIInChI=1S/C18H24N4OS2.HI/c1-3-14-4-5-15(25-14)10-20-18(19-2)21-11-17(23)22-8-6-16-13(12-22)7-9-24-16;/h4-5,7,9H,3,6,8,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyRLIAZSGANZLOTC-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.24
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)-2-oxoethyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957727
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111533162
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]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111592066
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-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854304
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]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678549
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373672
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897311

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-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-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-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCC(=O)N2CCc3sccc3C2)s1.I.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RLIAZSGANZLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS2.HI/c1-3-14-4-5-15(25-14)10-20-18(19-2)21-11-17(23)22-8-6-16-13(12-22)7-9-24-16;/h4-5,7,9H,3,6,8,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.24, 5 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-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111956954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).