5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene

C11H8FNO2S — CID 125476674

IUPAC5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1c(/C=C/[N+](=O)[O-])sc2ccc(F)cc12
InChIInChI=1S/C11H8FNO2S/c1-7-9-6-8(12)2-3-11(9)16-10(7)4-5-13(14)15/h2-6H,1H3/b5-4+
InChIKeyXMVQCAJTBCWWOR-SNAWJCMRSA-N
MW237.25 g/mol
LogP3.60
Rot. Bonds2

About 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene

5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene (PubChem CID 125476674) has the molecular formula C11H8FNO2S and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
PubChem CID125476674
Molecular FormulaC11H8FNO2S
Molecular Weight237.25 g/mol
Exact Mass237.03
IUPAC Name5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
SMILESCc1c(/C=C/[N+](=O)[O-])sc2ccc(F)cc12
InChIInChI=1S/C11H8FNO2S/c1-7-9-6-8(12)2-3-11(9)16-10(7)4-5-13(14)15/h2-6H,1H3/b5-4+
InChIKeyXMVQCAJTBCWWOR-SNAWJCMRSA-N
XLogP3.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-Nitroethenyl]benzo[b]thiophene
CID 66801638
(E)-5-fluoro-2-(2-nitrovinyl)benzo[b]thiophene
CID 66801961
5-Fluoro-2-(2-nitroethenyl)-1-benzothiophene
CID 66801962
7-fluoro-3-[(E)-2-nitroethenyl]-1-benzothiophene
CID 90061481
6-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123423562
7-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123456439
7-Fluoro-3-(2-nitroethenyl)-1-benzothiophene
CID 123628385
5-Fluoro-2-(nitrosomethyl)-1-benzothiophene
CID 123861234
3-[(Z)-2-nitroethenyl]-1-benzothiophene
CID 5381027
3-(2-Nitroethenyl)-1-benzothiophene
CID 5797015
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
2-[(E)-2-nitro-1-phenylethenyl]thiophene
CID 134890415

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The IUPAC name of 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene (CID 125476674) is 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene.
What is the SMILES notation for 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The canonical SMILES for 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene is Cc1c(/C=C/[N+](=O)[O-])sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
The InChIKey is XMVQCAJTBCWWOR-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8FNO2S/c1-7-9-6-8(12)2-3-11(9)16-10(7)4-5-13(14)15/h2-6H,1H3/b5-4+.
What are the key properties of 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene?
5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene has a molecular weight of 237.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene is sourced from PubChem (CID 125476674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).