2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid

C13H13NO2S — CID 174705888

IUPAC2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid
SMILESCc1ccc(-c2cc(CC(=O)O)cs2)c(N)c1
InChIInChI=1S/C13H13NO2S/c1-8-2-3-10(11(14)4-8)12-5-9(7-17-12)6-13(15)16/h2-5,7H,6,14H2,1H3,(H,15,16)
InChIKeyWVSGKWTXQNKCLE-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.93
Rot. Bonds3

About 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid

2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid (PubChem CID 174705888) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid
PubChem CID174705888
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid
SMILESCc1ccc(-c2cc(CC(=O)O)cs2)c(N)c1
InChIInChI=1S/C13H13NO2S/c1-8-2-3-10(11(14)4-8)12-5-9(7-17-12)6-13(15)16/h2-5,7H,6,14H2,1H3,(H,15,16)
InChIKeyWVSGKWTXQNKCLE-UHFFFAOYSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid (CID 174705888) is 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid is Cc1ccc(-c2cc(CC(=O)O)cs2)c(N)c1.
What is the InChIKey of 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid?
The InChIKey is WVSGKWTXQNKCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-2-3-10(11(14)4-8)12-5-9(7-17-12)6-13(15)16/h2-5,7H,6,14H2,1H3,(H,15,16).
What are the key properties of 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid?
2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid has a molecular weight of 247.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 174705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).