2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

C15H16N2O2S — CID 61438876

IUPAC2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESNc1ccc(N(Cc2ccsc2)C2CC2)cc1C(=O)O
InChIInChI=1S/C15H16N2O2S/c16-14-4-3-12(7-13(14)15(18)19)17(11-1-2-11)8-10-5-6-20-9-10/h3-7,9,11H,1-2,8,16H2,(H,18,19)
InChIKeyRDFYAVVCJRHTRX-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.20
Rot. Bonds5

About 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (PubChem CID 61438876) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
PubChem CID61438876
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESNc1ccc(N(Cc2ccsc2)C2CC2)cc1C(=O)O
InChIInChI=1S/C15H16N2O2S/c16-14-4-3-12(7-13(14)15(18)19)17(11-1-2-11)8-10-5-6-20-9-10/h3-7,9,11H,1-2,8,16H2,(H,18,19)
InChIKeyRDFYAVVCJRHTRX-UHFFFAOYSA-N
XLogP3.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (CID 61438876) is 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is Nc1ccc(N(Cc2ccsc2)C2CC2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The InChIKey is RDFYAVVCJRHTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-14-4-3-12(7-13(14)15(18)19)17(11-1-2-11)8-10-5-6-20-9-10/h3-7,9,11H,1-2,8,16H2,(H,18,19).
What are the key properties of 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 61438876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).