2-benzamido-5-phenylthiophene-3-carboxylic acid

C18H13NO3S — CID 709215

IUPAC2-benzamido-5-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-14(18(21)22)11-15(23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22)
InChIKeyHJMWSISJSXIKRZ-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.37
Rot. Bonds4

About 2-benzamido-5-phenylthiophene-3-carboxylic acid

2-benzamido-5-phenylthiophene-3-carboxylic acid (PubChem CID 709215) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-benzamido-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-5-phenylthiophene-3-carboxylic acid
PubChem CID709215
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name2-benzamido-5-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-14(18(21)22)11-15(23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22)
InChIKeyHJMWSISJSXIKRZ-UHFFFAOYSA-N
XLogP4.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-5-phenylthiophene-3-carboxylic acid (CID 709215) is 2-benzamido-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-5-phenylthiophene-3-carboxylic acid is O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-5-phenylthiophene-3-carboxylic acid?
The InChIKey is HJMWSISJSXIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-14(18(21)22)11-15(23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22).
What are the key properties of 2-benzamido-5-phenylthiophene-3-carboxylic acid?
2-benzamido-5-phenylthiophene-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 709215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).