4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol

C16H13FN2O2S — CID 91073000

IUPAC4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2ccc(Sc3ccc(F)cc3)cn2)c(O)c1O
InChIInChI=1S/C16H13FN2O2S/c1-19-9-13(15(20)16(19)21)14-7-6-12(8-18-14)22-11-4-2-10(17)3-5-11/h2-9,20-21H,1H3
InChIKeyXGKQGOZFZQBNBQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.79
Rot. Bonds3

About 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol

4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol (PubChem CID 91073000) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol
PubChem CID91073000
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2ccc(Sc3ccc(F)cc3)cn2)c(O)c1O
InChIInChI=1S/C16H13FN2O2S/c1-19-9-13(15(20)16(19)21)14-7-6-12(8-18-14)22-11-4-2-10(17)3-5-11/h2-9,20-21H,1H3
InChIKeyXGKQGOZFZQBNBQ-UHFFFAOYSA-N
XLogP3.79
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol 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 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The IUPAC name of 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol (CID 91073000) is 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The canonical SMILES for 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol is Cn1cc(-c2ccc(Sc3ccc(F)cc3)cn2)c(O)c1O.
What is the InChIKey of 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The InChIKey is XGKQGOZFZQBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-19-9-13(15(20)16(19)21)14-7-6-12(8-18-14)22-11-4-2-10(17)3-5-11/h2-9,20-21H,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol?
4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol has a molecular weight of 316.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-1-methylpyrrole-2,3-diol is sourced from PubChem (CID 91073000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).