2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid

C12H11NO2S — CID 18458627

IUPAC2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid
SMILESCc1c(-c2ccccc2)sc(N)c1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-7-9(12(14)15)11(13)16-10(7)8-5-3-2-4-6-8/h2-6H,13H2,1H3,(H,14,15)
InChIKeyCHWCLEYHFNQSSK-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.00
Rot. Bonds2

About 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid

2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid (PubChem CID 18458627) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid
PubChem CID18458627
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid
SMILESCc1c(-c2ccccc2)sc(N)c1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-7-9(12(14)15)11(13)16-10(7)8-5-3-2-4-6-8/h2-6H,13H2,1H3,(H,14,15)
InChIKeyCHWCLEYHFNQSSK-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid (CID 18458627) is 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid is Cc1c(-c2ccccc2)sc(N)c1C(=O)O.
What is the InChIKey of 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid?
The InChIKey is CHWCLEYHFNQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7-9(12(14)15)11(13)16-10(7)8-5-3-2-4-6-8/h2-6H,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid?
2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 18458627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).