1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C20H21Cl3N2O3S — CID 19747903

IUPAC1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C20H20Cl2N2O3S.ClH/c1-13-6-10-28-19(13)18(16-5-4-15(21)11-17(16)22)23-27-9-8-24-7-2-3-14(12-24)20(25)26;/h3-6,10-11H,2,7-9,12H2,1H3,(H,25,26);1H/b23-18+;
InChIKeyXUPMZJGQZUFUMH-XHMOQMQQSA-N
MW475.83 g/mol
LogP5.27
Rot. Bonds7

About 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 19747903) has the molecular formula C20H21Cl3N2O3S and a molecular weight of 475.83 g/mol. Its IUPAC name is 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID19747903
Molecular FormulaC20H21Cl3N2O3S
Molecular Weight475.83 g/mol
Exact Mass474.03
IUPAC Name1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C20H20Cl2N2O3S.ClH/c1-13-6-10-28-19(13)18(16-5-4-15(21)11-17(16)22)23-27-9-8-24-7-2-3-14(12-24)20(25)26;/h3-6,10-11H,2,7-9,12H2,1H3,(H,25,26);1H/b23-18+;
InChIKeyXUPMZJGQZUFUMH-XHMOQMQQSA-N
XLogP5.27
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 19747903) is 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccsc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is XUPMZJGQZUFUMH-XHMOQMQQSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S.ClH/c1-13-6-10-28-19(13)18(16-5-4-15(21)11-17(16)22)23-27-9-8-24-7-2-3-14(12-24)20(25)26;/h3-6,10-11H,2,7-9,12H2,1H3,(H,25,26);1H/b23-18+;.
What are the key properties of 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 475.83 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 19747903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).