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

C17H28N4O2S — CID 111237803

IUPAC2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCc2sccc2C1)NC(C)COC
InChIInChI=1S/C17H28N4O2S/c1-4-18-17(20-13(2)12-23-3)19-8-5-16(22)21-9-6-15-14(11-21)7-10-24-15/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyLJJRFHZPDVECPP-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.61
Rot. Bonds7

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

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111237803) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111237803
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCc2sccc2C1)NC(C)COC
InChIInChI=1S/C17H28N4O2S/c1-4-18-17(20-13(2)12-23-3)19-8-5-16(22)21-9-6-15-14(11-21)7-10-24-15/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyLJJRFHZPDVECPP-UHFFFAOYSA-N
XLogP1.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.61
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'}

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Related Compounds

1-butan-2-yl-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethylguanidine
CID 110944506
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236843
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948865
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111829192
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111237031
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190884
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978100
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
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248766
1-[5-(diethylamino)pentan-2-yl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110999455
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111234543

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111237803) is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCC(=O)N1CCc2sccc2C1)NC(C)COC.
What is the InChIKey of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is LJJRFHZPDVECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-4-18-17(20-13(2)12-23-3)19-8-5-16(22)21-9-6-15-14(11-21)7-10-24-15/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 352.50 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).