2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile

C15H7F2N3O2S — CID 18422266

IUPAC2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2cc(F)c(F)cc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H7F2N3O2S/c16-10-5-12(13(20(21)22)6-11(10)17)19-15-9(7-18)8-3-1-2-4-14(8)23-15/h1-6,19H
InChIKeyRCUISCLKUPFARM-UHFFFAOYSA-N
MW331.30 g/mol
LogP4.70
Rot. Bonds3

About 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile

2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile (PubChem CID 18422266) has the molecular formula C15H7F2N3O2S and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
PubChem CID18422266
Molecular FormulaC15H7F2N3O2S
Molecular Weight331.30 g/mol
Exact Mass331.02
IUPAC Name2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2cc(F)c(F)cc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H7F2N3O2S/c16-10-5-12(13(20(21)22)6-11(10)17)19-15-9(7-18)8-3-1-2-4-14(8)23-15/h1-6,19H
InChIKeyRCUISCLKUPFARM-UHFFFAOYSA-N
XLogP4.70
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.70
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-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 166634282
2-(4-fluoroanilino)-1-benzothiophene-3-carbonitrile
CID 166635441
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile
CID 58625964
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260
2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
CID 58625975
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 5196279
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile (CID 18422266) is 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile is N#Cc1c(Nc2cc(F)c(F)cc2[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The InChIKey is RCUISCLKUPFARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F2N3O2S/c16-10-5-12(13(20(21)22)6-11(10)17)19-15-9(7-18)8-3-1-2-4-14(8)23-15/h1-6,19H.
What are the key properties of 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile?
2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile has a molecular weight of 331.30 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 18422266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).