8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine

C15H13N3O2S — CID 43397782

IUPAC8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1cccs1
InChIInChI=1S/C15H13N3O2S/c1-10(15-3-2-8-21-15)17-13-4-5-14(18(19)20)12-9-16-7-6-11(12)13/h2-10,17H,1H3
InChIKeyKEXLXBAWZMOOBK-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.38
Rot. Bonds4

About 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine

8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine (PubChem CID 43397782) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
PubChem CID43397782
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1cccs1
InChIInChI=1S/C15H13N3O2S/c1-10(15-3-2-8-21-15)17-13-4-5-14(18(19)20)12-9-16-7-6-11(12)13/h2-10,17H,1H3
InChIKeyKEXLXBAWZMOOBK-UHFFFAOYSA-N
XLogP4.38
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.38
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

8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
CID 112841056
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine
CID 4849048
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine (CID 43397782) is 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine is CC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1cccs1.
What is the InChIKey of 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine?
The InChIKey is KEXLXBAWZMOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10(15-3-2-8-21-15)17-13-4-5-14(18(19)20)12-9-16-7-6-11(12)13/h2-10,17H,1H3.
What are the key properties of 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine?
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine has a molecular weight of 299.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine is sourced from PubChem (CID 43397782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).