4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid

C18H13NO3S2 — CID 1177253

IUPAC4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H13NO3S2/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyBTURFDFZCYITAI-CMDGGOBGSA-N
MW355.44 g/mol
LogP4.83
Rot. Bonds5

About 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid

4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 1177253) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID1177253
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H13NO3S2/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyBTURFDFZCYITAI-CMDGGOBGSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 1177253) is 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid is O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is BTURFDFZCYITAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+.
What are the key properties of 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 1177253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).