2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

C20H25IN4O3S — CID 111843637

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C20H24N4O3S.HI/c1-2-21-20(22-10-14-3-4-16-17(9-14)27-13-26-16)23-11-19(25)24-7-5-18-15(12-24)6-8-28-18;/h3-4,6,8-9H,2,5,7,10-13H2,1H3,(H2,21,22,23);1H
InChIKeyFQJYTPRVSAZOJH-UHFFFAOYSA-N
MW528.42 g/mol
LogP2.73
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111843637) has the molecular formula C20H25IN4O3S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
PubChem CID111843637
Molecular FormulaC20H25IN4O3S
Molecular Weight528.42 g/mol
Exact Mass528.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C20H24N4O3S.HI/c1-2-21-20(22-10-14-3-4-16-17(9-14)27-13-26-16)23-11-19(25)24-7-5-18-15(12-24)6-8-28-18;/h3-4,6,8-9H,2,5,7,10-13H2,1H3,(H2,21,22,23);1H
InChIKeyFQJYTPRVSAZOJH-UHFFFAOYSA-N
XLogP2.73
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900942
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181981
2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111174329
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266084
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414077
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414078
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881636
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852190
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 111843637) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)N1CCc2sccc2C1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is FQJYTPRVSAZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.HI/c1-2-21-20(22-10-14-3-4-16-17(9-14)27-13-26-16)23-11-19(25)24-7-5-18-15(12-24)6-8-28-18;/h3-4,6,8-9H,2,5,7,10-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 528.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111843637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).