7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H10FN3O2S — CID 89266444

IUPAC7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)18-11(14(19)20)5-8-6-16-12(7-21)17-13(8)18/h1-6,21H,7H2,(H,19,20)
InChIKeyGVUDZXSNKGSGIS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.69
Rot. Bonds3

About 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 89266444) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID89266444
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)18-11(14(19)20)5-8-6-16-12(7-21)17-13(8)18/h1-6,21H,7H2,(H,19,20)
InChIKeyGVUDZXSNKGSGIS-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-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 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 89266444) is 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GVUDZXSNKGSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)18-11(14(19)20)5-8-6-16-12(7-21)17-13(8)18/h1-6,21H,7H2,(H,19,20).
What are the key properties of 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 89266444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).