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

C21H24N6O2S — CID 69453775

IUPACN-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCc1cc(-c2ccc3c(C(=O)NCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C21H24N6O2S/c1-22-11-15-8-14(12-30-15)13-4-5-16-17(20(28)23-6-7-26(2)3)10-19-24-25-21(29)27(19)18(16)9-13/h4-5,8-10,12,22H,6-7,11H2,1-3H3,(H,23,28)(H,25,29)
InChIKeyCTGWBKKIOWHBMV-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.92
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69453775) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69453775
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCNCc1cc(-c2ccc3c(C(=O)NCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C21H24N6O2S/c1-22-11-15-8-14(12-30-15)13-4-5-16-17(20(28)23-6-7-26(2)3)10-19-24-25-21(29)27(19)18(16)9-13/h4-5,8-10,12,22H,6-7,11H2,1-3H3,(H,23,28)(H,25,29)
InChIKeyCTGWBKKIOWHBMV-UHFFFAOYSA-N
XLogP1.92
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69453775) is N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is CNCc1cc(-c2ccc3c(C(=O)NCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is CTGWBKKIOWHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-22-11-15-8-14(12-30-15)13-4-5-16-17(20(28)23-6-7-26(2)3)10-19-24-25-21(29)27(19)18(16)9-13/h4-5,8-10,12,22H,6-7,11H2,1-3H3,(H,23,28)(H,25,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69453775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).