3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine

C15H13N3O2S — CID 103964024

IUPAC3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCCc1ccsc1
InChIInChI=1S/C15H13N3O2S/c19-18(20)14-9-17-13-4-2-1-3-12(13)15(14)16-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,16,17)
InChIKeyNZPAXHSKJKOGKE-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.86
Rot. Bonds5

About 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine

3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine (PubChem CID 103964024) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine.

Molecular Properties

Compound Name3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine
PubChem CID103964024
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCCc1ccsc1
InChIInChI=1S/C15H13N3O2S/c19-18(20)14-9-17-13-4-2-1-3-12(13)15(14)16-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,16,17)
InChIKeyNZPAXHSKJKOGKE-UHFFFAOYSA-N
XLogP3.86
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-yl)ethyl]-3-nitroquinolin-4-amine
CID 103963999
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine
CID 106177604
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine?
The IUPAC name of 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine (CID 103964024) is 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine.
What is the SMILES notation for 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine?
The canonical SMILES for 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine is O=[N+]([O-])c1cnc2ccccc2c1NCCc1ccsc1.
What is the InChIKey of 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine?
The InChIKey is NZPAXHSKJKOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-18(20)14-9-17-13-4-2-1-3-12(13)15(14)16-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,16,17).
What are the key properties of 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine?
3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine has a molecular weight of 299.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine is sourced from PubChem (CID 103964024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).