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

C18H28N4O2S — CID 109381622

IUPAC3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C18H28N4O2S/c1-19-18(21(2)11-14-5-9-24-13-14)20-7-3-17(23)22-8-4-16-15(12-22)6-10-25-16/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,19,20)
InChIKeyXIMKCTANXKCCBT-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.57
Rot. Bonds5

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

3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381622) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381622
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C18H28N4O2S/c1-19-18(21(2)11-14-5-9-24-13-14)20-7-3-17(23)22-8-4-16-15(12-22)6-10-25-16/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,19,20)
InChIKeyXIMKCTANXKCCBT-UHFFFAOYSA-N
XLogP1.57
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385754
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274636
N-[[(3S)-oxolan-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 94124241
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381946
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381945
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386656
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960649
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[1-(oxolan-3-yl)ethylamino]ethanone
CID 115889297
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386929
1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381622) is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCC(=O)N1CCc2sccc2C1)N(C)CC1CCOC1.
What is the InChIKey of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is XIMKCTANXKCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-19-18(21(2)11-14-5-9-24-13-14)20-7-3-17(23)22-8-4-16-15(12-22)6-10-25-16/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 364.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).