methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate

C13H12FNO3S — CID 43303482

IUPACmethyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(N)cc1F
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(15)6-10(11)14/h2-6H,7,15H2,1H3
InChIKeyBHOXAPKYEWJZQI-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 43303482) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID43303482
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Namemethyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(N)cc1F
InChIInChI=1S/C13H12FNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(15)6-10(11)14/h2-6H,7,15H2,1H3
InChIKeyBHOXAPKYEWJZQI-UHFFFAOYSA-N
XLogP3.08
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate 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 methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate (CID 43303482) is methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1ccc(N)cc1F.
What is the InChIKey of methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BHOXAPKYEWJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(15)6-10(11)14/h2-6H,7,15H2,1H3.
What are the key properties of methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 43303482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).