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

C₁₃H₁₃NO₂S — CID 174705888

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 Name: 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid
• PubChem CID: 174705888
• Molecular Formula: C₁₃H₁₃NO₂S
• Molecular Weight: 247.32 g/mol
• Exact Mass: 247.07
• IUPAC Name: 2-[5-(2-amino-4-methylphenyl)thiophen-3-yl]acetic acid
• SMILES: Cc1ccc(-c2cc(CC(=O)O)cs2)c(N)c1
• InChI: 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)
• InChIKey: WVSGKWTXQNKCLE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.32
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 174705888 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.