6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile

C16H12N4O2S — CID 133310476

IUPAC6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCc2ccsc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12N4O2S/c17-9-12-7-16(18-5-3-11-4-6-23-10-11)19-15-2-1-13(20(21)22)8-14(12)15/h1-2,4,6-8,10H,3,5H2,(H,18,19)
InChIKeyHLAHBXRSXJOGGA-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.73
Rot. Bonds5

About 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile

6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile (PubChem CID 133310476) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
PubChem CID133310476
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCc2ccsc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12N4O2S/c17-9-12-7-16(18-5-3-11-4-6-23-10-11)19-15-2-1-13(20(21)22)8-14(12)15/h1-2,4,6-8,10H,3,5H2,(H,18,19)
InChIKeyHLAHBXRSXJOGGA-UHFFFAOYSA-N
XLogP3.73
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 79881171
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-chloro-6-(2-thiophen-3-ylethylamino)pyridine-4-carbonitrile
CID 83074490
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
CID 104713559
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile (CID 133310476) is 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile is N#Cc1cc(NCCc2ccsc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile?
The InChIKey is HLAHBXRSXJOGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-9-12-7-16(18-5-3-11-4-6-23-10-11)19-15-2-1-13(20(21)22)8-14(12)15/h1-2,4,6-8,10H,3,5H2,(H,18,19).
What are the key properties of 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile?
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 133310476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).