1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide

C16H13N3O2S — CID 162513707

IUPAC1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-19-10-13(15(20)12-6-2-3-7-14(12)19)16(21)18-17-9-11-5-4-8-22-11/h2-10H,1H3,(H,18,21)/b17-9+
InChIKeyUZIDTYLOQBIJAT-RQZCQDPDSA-N
MW311.37 g/mol
LogP2.36
Rot. Bonds3

About 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide

1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide (PubChem CID 162513707) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide
PubChem CID162513707
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-19-10-13(15(20)12-6-2-3-7-14(12)19)16(21)18-17-9-11-5-4-8-22-11/h2-10H,1H3,(H,18,21)/b17-9+
InChIKeyUZIDTYLOQBIJAT-RQZCQDPDSA-N
XLogP2.36
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide?
The IUPAC name of 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide (CID 162513707) is 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide.
What is the SMILES notation for 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide?
The canonical SMILES for 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide is Cn1cc(C(=O)N/N=C/c2cccs2)c(=O)c2ccccc21.
What is the InChIKey of 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide?
The InChIKey is UZIDTYLOQBIJAT-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-19-10-13(15(20)12-6-2-3-7-14(12)19)16(21)18-17-9-11-5-4-8-22-11/h2-10H,1H3,(H,18,21)/b17-9+.
What are the key properties of 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide?
1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-3-carboxamide is sourced from PubChem (CID 162513707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).