5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

C12H10FNO3S — CID 43303428

IUPAC5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)o2)c(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6,14H2,(H,15,16)
InChIKeyIHGAKZOHLREQCO-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.99
Rot. Bonds4

About 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43303428) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43303428
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)o2)c(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6,14H2,(H,15,16)
InChIKeyIHGAKZOHLREQCO-UHFFFAOYSA-N
XLogP2.99
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-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 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 43303428) is 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is Nc1ccc(SCc2ccc(C(=O)O)o2)c(F)c1.
What is the InChIKey of 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is IHGAKZOHLREQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1-5H,6,14H2,(H,15,16).
What are the key properties of 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43303428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).