3-amino-4-(thiophen-2-ylamino)benzoic acid

C11H10N2O2S — CID 115127589

IUPAC3-amino-4-(thiophen-2-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccs1
InChIInChI=1S/C11H10N2O2S/c12-8-6-7(11(14)15)3-4-9(8)13-10-2-1-5-16-10/h1-6,13H,12H2,(H,14,15)
InChIKeyIQPODNWREZCLOX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.77
Rot. Bonds3

About 3-amino-4-(thiophen-2-ylamino)benzoic acid

3-amino-4-(thiophen-2-ylamino)benzoic acid (PubChem CID 115127589) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-amino-4-(thiophen-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(thiophen-2-ylamino)benzoic acid
PubChem CID115127589
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-amino-4-(thiophen-2-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccs1
InChIInChI=1S/C11H10N2O2S/c12-8-6-7(11(14)15)3-4-9(8)13-10-2-1-5-16-10/h1-6,13H,12H2,(H,14,15)
InChIKeyIQPODNWREZCLOX-UHFFFAOYSA-N
XLogP2.77
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.77
H-Bond Donors ≤ 53
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 3-amino-4-(thiophen-2-ylamino)benzoic acid?
The IUPAC name of 3-amino-4-(thiophen-2-ylamino)benzoic acid (CID 115127589) is 3-amino-4-(thiophen-2-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(thiophen-2-ylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(thiophen-2-ylamino)benzoic acid is Nc1cc(C(=O)O)ccc1Nc1cccs1.
What is the InChIKey of 3-amino-4-(thiophen-2-ylamino)benzoic acid?
The InChIKey is IQPODNWREZCLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-8-6-7(11(14)15)3-4-9(8)13-10-2-1-5-16-10/h1-6,13H,12H2,(H,14,15).
What are the key properties of 3-amino-4-(thiophen-2-ylamino)benzoic acid?
3-amino-4-(thiophen-2-ylamino)benzoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(thiophen-2-ylamino)benzoic acid is sourced from PubChem (CID 115127589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).