1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine

C16H26N4O2S — CID 110974871

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H26N4O2S/c1-17-16(18-7-3-10-22-2)19-8-4-15(21)20-9-5-14-13(12-20)6-11-23-14/h6,11H,3-5,7-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyONXYOFVBMSZLOP-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.22
Rot. Bonds7

About 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110974871) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110974871
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H26N4O2S/c1-17-16(18-7-3-10-22-2)19-8-4-15(21)20-9-5-14-13(12-20)6-11-23-14/h6,11H,3-5,7-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyONXYOFVBMSZLOP-UHFFFAOYSA-N
XLogP1.22
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606423
1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373489
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231015
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-methoxypropylamino)ethanone
CID 43388492
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362673
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901085
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703985
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341870
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394379
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956180

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110974871) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is ONXYOFVBMSZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-17-16(18-7-3-10-22-2)19-8-4-15(21)20-9-5-14-13(12-20)6-11-23-14/h6,11H,3-5,7-10,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 338.48 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110974871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).