2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide

C17H15N3OS — CID 9654405

IUPAC2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide
SMILESCC1=NC2=CC=CC=C2C(=C1)C(=O)N/N=C(\C)/C3=CC=CS3
InChIInChI=1S/C17H15N3OS/c1-11-10-14(13-6-3-4-7-15(13)18-11)17(21)20-19-12(2)16-8-5-9-22-16/h3-10H,1-2H3,(H,20,21)/b19-12+
InChIKeyUYXVENLCHCCRDJ-XDHOZWIPSA-N
MW309.40 g/mol
LogP3.70
Rot. Bonds3

About 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide

2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide (PubChem CID 9654405) has the molecular formula C17H15N3OS and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide
PubChem CID9654405
Molecular FormulaC17H15N3OS
Molecular Weight309.40 g/mol
Exact Mass309.09
IUPAC Name2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide
SMILESCC1=NC2=CC=CC=C2C(=C1)C(=O)N/N=C(\C)/C3=CC=CS3
InChIInChI=1S/C17H15N3OS/c1-11-10-14(13-6-3-4-7-15(13)18-11)17(21)20-19-12(2)16-8-5-9-22-16/h3-10H,1-2H3,(H,20,21)/b19-12+
InChIKeyUYXVENLCHCCRDJ-XDHOZWIPSA-N
XLogP3.70
TPSA82.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity440

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide (CID 9654405) is 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide is CC1=NC2=CC=CC=C2C(=C1)C(=O)N/N=C(\C)/C3=CC=CS3.
What is the InChIKey of 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide?
The InChIKey is UYXVENLCHCCRDJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11-10-14(13-6-3-4-7-15(13)18-11)17(21)20-19-12(2)16-8-5-9-22-16/h3-10H,1-2H3,(H,20,21)/b19-12+.
What are the key properties of 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide?
2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide has a molecular weight of 309.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 9654405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).