2-(4-methyl-2-nitrophenyl)-1-benzothiophene

C15H11NO2S — CID 46228130

IUPAC2-(4-methyl-2-nitrophenyl)-1-benzothiophene
SMILESCc1ccc(-c2cc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO2S/c1-10-6-7-12(13(8-10)16(17)18)15-9-11-4-2-3-5-14(11)19-15/h2-9H,1H3
InChIKeyXOYUWYKXXDDBLS-UHFFFAOYSA-N
MW269.33 g/mol
LogP4.78
Rot. Bonds2

About 2-(4-methyl-2-nitrophenyl)-1-benzothiophene

2-(4-methyl-2-nitrophenyl)-1-benzothiophene (PubChem CID 46228130) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenyl)-1-benzothiophene
PubChem CID46228130
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name2-(4-methyl-2-nitrophenyl)-1-benzothiophene
SMILESCc1ccc(-c2cc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO2S/c1-10-6-7-12(13(8-10)16(17)18)15-9-11-4-2-3-5-14(11)19-15/h2-9H,1H3
InChIKeyXOYUWYKXXDDBLS-UHFFFAOYSA-N
XLogP4.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 54.78
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 2-(4-methyl-2-nitrophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenyl)-1-benzothiophene?
The IUPAC name of 2-(4-methyl-2-nitrophenyl)-1-benzothiophene (CID 46228130) is 2-(4-methyl-2-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-methyl-2-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 2-(4-methyl-2-nitrophenyl)-1-benzothiophene is Cc1ccc(-c2cc3ccccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenyl)-1-benzothiophene?
The InChIKey is XOYUWYKXXDDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10-6-7-12(13(8-10)16(17)18)15-9-11-4-2-3-5-14(11)19-15/h2-9H,1H3.
What are the key properties of 2-(4-methyl-2-nitrophenyl)-1-benzothiophene?
2-(4-methyl-2-nitrophenyl)-1-benzothiophene has a molecular weight of 269.33 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 46228130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).