(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

C14H13NO4S2 — CID 43093061

IUPAC(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C14H13NO4S2/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
InChIKeyLAIQWQJXEIAYPM-VMPITWQZSA-N
MW323.40 g/mol
LogP2.32
Rot. Bonds6

About (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 43093061) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID43093061
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C14H13NO4S2/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
InChIKeyLAIQWQJXEIAYPM-VMPITWQZSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid 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 (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (CID 43093061) is (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cccs2)cc1.
What is the InChIKey of (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is LAIQWQJXEIAYPM-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43093061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).