3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C16H13NO3S — CID 79124480

IUPAC3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESNc1cccc(SCc2c(C(=O)O)oc3ccccc23)c1
InChIInChI=1S/C16H13NO3S/c17-10-4-3-5-11(8-10)21-9-13-12-6-1-2-7-14(12)20-15(13)16(18)19/h1-8H,9,17H2,(H,18,19)
InChIKeyDHFOKMWWZKZKGY-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.01
Rot. Bonds4

About 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 79124480) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID79124480
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESNc1cccc(SCc2c(C(=O)O)oc3ccccc23)c1
InChIInChI=1S/C16H13NO3S/c17-10-4-3-5-11(8-10)21-9-13-12-6-1-2-7-14(12)20-15(13)16(18)19/h1-8H,9,17H2,(H,18,19)
InChIKeyDHFOKMWWZKZKGY-UHFFFAOYSA-N
XLogP4.01
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 79124480) is 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is Nc1cccc(SCc2c(C(=O)O)oc3ccccc23)c1.
What is the InChIKey of 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is DHFOKMWWZKZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c17-10-4-3-5-11(8-10)21-9-13-12-6-1-2-7-14(12)20-15(13)16(18)19/h1-8H,9,17H2,(H,18,19).
What are the key properties of 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 79124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).