5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one

C18H13NO2S — CID 127027611

IUPAC5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESNc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C18H13NO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10,19H2
InChIKeyZPCBQTQWXMXPJL-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.33
Rot. Bonds2

About 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one

5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (PubChem CID 127027611) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
PubChem CID127027611
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESNc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C18H13NO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10,19H2
InChIKeyZPCBQTQWXMXPJL-UHFFFAOYSA-N
XLogP4.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one 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 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (CID 127027611) is 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is Nc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1.
What is the InChIKey of 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is ZPCBQTQWXMXPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10,19H2.
What are the key properties of 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 307.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-aminophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 127027611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).