1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

C22H25ClN4O2S — CID 111701803

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C22H25ClN4O2S/c1-2-24-22(26-14-18(28)19-10-11-20(23)30-19)25-13-16-6-8-17(9-7-16)15-27-12-4-3-5-21(27)29/h3-12,18,28H,2,13-15H2,1H3,(H2,24,25,26)
InChIKeyBKYKUPKBTSFMPA-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.40
Rot. Bonds8

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111701803) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
PubChem CID111701803
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C22H25ClN4O2S/c1-2-24-22(26-14-18(28)19-10-11-20(23)30-19)25-13-16-6-8-17(9-7-16)15-27-12-4-3-5-21(27)29/h3-12,18,28H,2,13-15H2,1H3,(H2,24,25,26)
InChIKeyBKYKUPKBTSFMPA-UHFFFAOYSA-N
XLogP3.40
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-butan-2-yl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110943175
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957528
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111701747
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111701803) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The InChIKey is BKYKUPKBTSFMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-2-24-22(26-14-18(28)19-10-11-20(23)30-19)25-13-16-6-8-17(9-7-16)15-27-12-4-3-5-21(27)29/h3-12,18,28H,2,13-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 444.99 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111701803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).