2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid

C14H11NO3S — CID 6447794

IUPAC2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccsc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO3S/c16-13(6-5-10-7-8-19-9-10)15-12-4-2-1-3-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b6-5+
InChIKeySPGSTAICAUIWFY-AATRIKPKSA-N
MW273.31 g/mol
LogP3.10
Rot. Bonds4

About 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 6447794) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid
PubChem CID6447794
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccsc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO3S/c16-13(6-5-10-7-8-19-9-10)15-12-4-2-1-3-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b6-5+
InChIKeySPGSTAICAUIWFY-AATRIKPKSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid (CID 6447794) is 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccsc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is SPGSTAICAUIWFY-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-13(6-5-10-7-8-19-9-10)15-12-4-2-1-3-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6447794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).