N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

C18H17N5O2S — CID 69452405

IUPACN-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C18H17N5O2S/c1-19-5-6-20-17(24)14-9-16-21-22-18(25)23(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,19H,5-6H2,1H3,(H,20,24)(H,22,25)
InChIKeyBTWSYQGRSFDDHE-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.85
Rot. Bonds5

About N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69452405) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69452405
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C18H17N5O2S/c1-19-5-6-20-17(24)14-9-16-21-22-18(25)23(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,19H,5-6H2,1H3,(H,20,24)(H,22,25)
InChIKeyBTWSYQGRSFDDHE-UHFFFAOYSA-N
XLogP1.85
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69452405) is N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is BTWSYQGRSFDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-19-5-6-20-17(24)14-9-16-21-22-18(25)23(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,19H,5-6H2,1H3,(H,20,24)(H,22,25).
What are the key properties of N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69452405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).