N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

C13H14ClN3OS — CID 15703207

IUPACN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1.[Cl-]
InChIInChI=1S/C13H13N3OS.ClH/c1-11-5-6-12(18-11)9-14-15-13(17)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H/b14-9+;
InChIKeyVSSHGULLMRLIKA-KYIGKLDSSA-N
MW295.80 g/mol
LogP-1.50
Rot. Bonds4

About N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 15703207) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID15703207
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1.[Cl-]
InChIInChI=1S/C13H13N3OS.ClH/c1-11-5-6-12(18-11)9-14-15-13(17)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H/b14-9+;
InChIKeyVSSHGULLMRLIKA-KYIGKLDSSA-N
XLogP-1.50
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (CID 15703207) is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1.[Cl-].
What is the InChIKey of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is VSSHGULLMRLIKA-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H13N3OS.ClH/c1-11-5-6-12(18-11)9-14-15-13(17)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H/b14-9+;.
What are the key properties of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 295.80 g/mol, XLogP of -1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 15703207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).