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

C17H13NO3S — CID 10425576

IUPAC2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene
SMILESCOc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-15-8-4-13(5-9-15)17-11-10-16(22-17)12-2-6-14(7-3-12)18(19)20/h2-11H,1H3
InChIKeyJNOACYJDBPZIMJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP5.00
Rot. Bonds4

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

2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene (PubChem CID 10425576) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene
PubChem CID10425576
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene
SMILESCOc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-15-8-4-13(5-9-15)17-11-10-16(22-17)12-2-6-14(7-3-12)18(19)20/h2-11H,1H3
InChIKeyJNOACYJDBPZIMJ-UHFFFAOYSA-N
XLogP5.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene (CID 10425576) is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene is COc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene?
The InChIKey is JNOACYJDBPZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-15-8-4-13(5-9-15)17-11-10-16(22-17)12-2-6-14(7-3-12)18(19)20/h2-11H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene?
2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene has a molecular weight of 311.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene is sourced from PubChem (CID 10425576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).