[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate

C18H15NO3S2 — CID 58790827

IUPAC[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate
SMILESNc1ccc(OS(=O)(=O)c2cccs2)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H15NO3S2/c19-17-11-10-16(22-24(20,21)18-7-4-12-23-18)13-15(17)9-8-14-5-2-1-3-6-14/h1-13H,19H2/b9-8+
InChIKeyCKXXKQOFOSIVMS-CMDGGOBGSA-N
MW357.46 g/mol
LogP4.27
Rot. Bonds5

About [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate

[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate (PubChem CID 58790827) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate
PubChem CID58790827
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate
SMILESNc1ccc(OS(=O)(=O)c2cccs2)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H15NO3S2/c19-17-11-10-16(22-24(20,21)18-7-4-12-23-18)13-15(17)9-8-14-5-2-1-3-6-14/h1-13H,19H2/b9-8+
InChIKeyCKXXKQOFOSIVMS-CMDGGOBGSA-N
XLogP4.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate 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 [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate?
The IUPAC name of [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate (CID 58790827) is [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate.
What is the SMILES notation for [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate?
The canonical SMILES for [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate is Nc1ccc(OS(=O)(=O)c2cccs2)cc1/C=C/c1ccccc1.
What is the InChIKey of [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate?
The InChIKey is CKXXKQOFOSIVMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15NO3S2/c19-17-11-10-16(22-24(20,21)18-7-4-12-23-18)13-15(17)9-8-14-5-2-1-3-6-14/h1-13H,19H2/b9-8+.
What are the key properties of [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate?
[4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate has a molecular weight of 357.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[(E)-2-phenylethenyl]phenyl] thiophene-2-sulfonate is sourced from PubChem (CID 58790827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).