3-amino-2-(5-formylthiophen-2-yl)benzoic acid

C12H9NO3S — CID 165495336

IUPAC3-amino-2-(5-formylthiophen-2-yl)benzoic acid
SMILESNc1cccc(C(=O)O)c1-c1ccc(C=O)s1
InChIInChI=1S/C12H9NO3S/c13-9-3-1-2-8(12(15)16)11(9)10-5-4-7(6-14)17-10/h1-6H,13H2,(H,15,16)
InChIKeyIAYKEBPMPJHWBO-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.51
Rot. Bonds3

About 3-amino-2-(5-formylthiophen-2-yl)benzoic acid

3-amino-2-(5-formylthiophen-2-yl)benzoic acid (PubChem CID 165495336) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-amino-2-(5-formylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(5-formylthiophen-2-yl)benzoic acid
PubChem CID165495336
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name3-amino-2-(5-formylthiophen-2-yl)benzoic acid
SMILESNc1cccc(C(=O)O)c1-c1ccc(C=O)s1
InChIInChI=1S/C12H9NO3S/c13-9-3-1-2-8(12(15)16)11(9)10-5-4-7(6-14)17-10/h1-6H,13H2,(H,15,16)
InChIKeyIAYKEBPMPJHWBO-UHFFFAOYSA-N
XLogP2.51
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-formylthiophen-2-yl)benzoic acid?
The IUPAC name of 3-amino-2-(5-formylthiophen-2-yl)benzoic acid (CID 165495336) is 3-amino-2-(5-formylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(5-formylthiophen-2-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(5-formylthiophen-2-yl)benzoic acid is Nc1cccc(C(=O)O)c1-c1ccc(C=O)s1.
What is the InChIKey of 3-amino-2-(5-formylthiophen-2-yl)benzoic acid?
The InChIKey is IAYKEBPMPJHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c13-9-3-1-2-8(12(15)16)11(9)10-5-4-7(6-14)17-10/h1-6H,13H2,(H,15,16).
What are the key properties of 3-amino-2-(5-formylthiophen-2-yl)benzoic acid?
3-amino-2-(5-formylthiophen-2-yl)benzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-formylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 165495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).