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

C18H30N4OS — CID 109385754

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C18H30N4OS/c1-3-19-18(21(2)12-15-5-10-23-14-15)20-7-9-22-8-4-17-16(13-22)6-11-24-17/h6,11,15H,3-5,7-10,12-14H2,1-2H3,(H,19,20)
InChIKeyBCTFADPKYRJXOO-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.04
Rot. Bonds6

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385754) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385754
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C18H30N4OS/c1-3-19-18(21(2)12-15-5-10-23-14-15)20-7-9-22-8-4-17-16(13-22)6-11-24-17/h6,11,15H,3-5,7-10,12-14H2,1-2H3,(H,19,20)
InChIKeyBCTFADPKYRJXOO-UHFFFAOYSA-N
XLogP2.04
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.04
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)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381946
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
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
2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385730
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
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384366
3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383396
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382670
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
3-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 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) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCN1CCc2sccc2C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is BCTFADPKYRJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-3-19-18(21(2)12-15-5-10-23-14-15)20-7-9-22-8-4-17-16(13-22)6-11-24-17/h6,11,15H,3-5,7-10,12-14H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 350.53 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).