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

C24H34N4OS — CID 109386929

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C24H34N4OS/c1-3-25-24(27(2)16-19-10-13-29-18-19)26-15-22(20-7-5-4-6-8-20)28-12-9-23-21(17-28)11-14-30-23/h4-8,11,14,19,22H,3,9-10,12-13,15-18H2,1-2H3,(H,25,26)
InChIKeyBTWVIWTUMKSAEZ-UHFFFAOYSA-N
MW426.63 g/mol
LogP3.78
Rot. Bonds7

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386929) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-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)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386929
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCc2sccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C24H34N4OS/c1-3-25-24(27(2)16-19-10-13-29-18-19)26-15-22(20-7-5-4-6-8-20)28-12-9-23-21(17-28)11-14-30-23/h4-8,11,14,19,22H,3,9-10,12-13,15-18H2,1-2H3,(H,25,26)
InChIKeyBTWVIWTUMKSAEZ-UHFFFAOYSA-N
XLogP3.78
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.78
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)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385754
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384366
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189204
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385010
3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384370
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-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)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386929) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-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)-2-phenylethyl]-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)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCc2sccc2C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is BTWVIWTUMKSAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-3-25-24(27(2)16-19-10-13-29-18-19)26-15-22(20-7-5-4-6-8-20)28-12-9-23-21(17-28)11-14-30-23/h4-8,11,14,19,22H,3,9-10,12-13,15-18H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 426.63 g/mol, XLogP of 3.78, 7 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)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).