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

C19H24ClIN4OS — CID 111174329

IUPAC2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C19H23ClN4OS.HI/c1-2-21-19(22-11-14-5-3-4-6-16(14)20)23-12-18(25)24-9-7-17-15(13-24)8-10-26-17;/h3-6,8,10H,2,7,9,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyKDYJUHFYVYYPNC-UHFFFAOYSA-N
MW518.85 g/mol
LogP3.66
Rot. Bonds5

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

2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111174329) has the molecular formula C19H24ClIN4OS and a molecular weight of 518.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
PubChem CID111174329
Molecular FormulaC19H24ClIN4OS
Molecular Weight518.85 g/mol
Exact Mass518.04
IUPAC Name2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C19H23ClN4OS.HI/c1-2-21-19(22-11-14-5-3-4-6-16(14)20)23-12-18(25)24-9-7-17-15(13-24)8-10-26-17;/h3-6,8,10H,2,7,9,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyKDYJUHFYVYYPNC-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266084
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-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111175540
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
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111843637
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181981
1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294860
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111264625

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 111174329) is 2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(=O)N1CCc2sccc2C1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KDYJUHFYVYYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS.HI/c1-2-21-19(22-11-14-5-3-4-6-16(14)20)23-12-18(25)24-9-7-17-15(13-24)8-10-26-17;/h3-6,8,10H,2,7,9,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 518.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111174329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).