2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile

C15H9N3O2S — CID 166634282

IUPAC2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc([N+](=O)[O-])cc2)sc2ccccc12
InChIInChI=1S/C15H9N3O2S/c16-9-13-12-3-1-2-4-14(12)21-15(13)17-10-5-7-11(8-6-10)18(19)20/h1-8,17H
InChIKeyBQXMDYGUTQYEOX-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile

2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile (PubChem CID 166634282) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
PubChem CID166634282
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc([N+](=O)[O-])cc2)sc2ccccc12
InChIInChI=1S/C15H9N3O2S/c16-9-13-12-3-1-2-4-14(12)21-15(13)17-10-5-7-11(8-6-10)18(19)20/h1-8,17H
InChIKeyBQXMDYGUTQYEOX-UHFFFAOYSA-N
XLogP4.42
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.42
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

2-(4-fluoroanilino)-1-benzothiophene-3-carbonitrile
CID 166635441
2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422266
2-anilinothieno[3,2-c]pyridine-3-carbonitrile
CID 15353724
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
N-(4-nitrophenyl)-2-benzofuran-1-amine
CID 175690055
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
CID 89305100
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-(4-nitroanilino)phenol
CID 14224817
2-nitrothioxanthen-9-one
CID 12754955
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
CID 56693529
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile (CID 166634282) is 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile is N#Cc1c(Nc2ccc([N+](=O)[O-])cc2)sc2ccccc12.
What is the InChIKey of 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile?
The InChIKey is BQXMDYGUTQYEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c16-9-13-12-3-1-2-4-14(12)21-15(13)17-10-5-7-11(8-6-10)18(19)20/h1-8,17H.
What are the key properties of 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile?
2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile has a molecular weight of 295.32 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166634282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).