2-butyl-5-(4-nitrophenyl)thiophene

C14H15NO2S — CID 101452805

IUPAC2-butyl-5-(4-nitrophenyl)thiophene
SMILESCCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H15NO2S/c1-2-3-4-13-9-10-14(18-13)11-5-7-12(8-6-11)15(16)17/h5-10H,2-4H2,1H3
InChIKeyDBQDUEDOCAVOHY-UHFFFAOYSA-N
MW261.35 g/mol
LogP4.67
Rot. Bonds5

About 2-butyl-5-(4-nitrophenyl)thiophene

2-butyl-5-(4-nitrophenyl)thiophene (PubChem CID 101452805) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-butyl-5-(4-nitrophenyl)thiophene.

Molecular Properties

Compound Name2-butyl-5-(4-nitrophenyl)thiophene
PubChem CID101452805
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-butyl-5-(4-nitrophenyl)thiophene
SMILESCCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H15NO2S/c1-2-3-4-13-9-10-14(18-13)11-5-7-12(8-6-11)15(16)17/h5-10H,2-4H2,1H3
InChIKeyDBQDUEDOCAVOHY-UHFFFAOYSA-N
XLogP4.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 54.67
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-butyl-5-(4-nitrophenyl)thiophene 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-butyl-5-(4-nitrophenyl)thiophene?
The IUPAC name of 2-butyl-5-(4-nitrophenyl)thiophene (CID 101452805) is 2-butyl-5-(4-nitrophenyl)thiophene.
What is the SMILES notation for 2-butyl-5-(4-nitrophenyl)thiophene?
The canonical SMILES for 2-butyl-5-(4-nitrophenyl)thiophene is CCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-butyl-5-(4-nitrophenyl)thiophene?
The InChIKey is DBQDUEDOCAVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-3-4-13-9-10-14(18-13)11-5-7-12(8-6-11)15(16)17/h5-10H,2-4H2,1H3.
What are the key properties of 2-butyl-5-(4-nitrophenyl)thiophene?
2-butyl-5-(4-nitrophenyl)thiophene has a molecular weight of 261.35 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-nitrophenyl)thiophene is sourced from PubChem (CID 101452805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).