2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C17H12F2N2O5S — CID 2937645

IUPAC2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)26-10-5-3-9(4-6-10)21-13(22)8-12(15(21)23)27-14-11(16(24)25)2-1-7-20-14/h1-7,12,17H,8H2,(H,24,25)
InChIKeyNTXUOUQVJJRNGM-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.81
Rot. Bonds6

About 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2937645) has the molecular formula C17H12F2N2O5S and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2937645
Molecular FormulaC17H12F2N2O5S
Molecular Weight394.36 g/mol
Exact Mass394.04
IUPAC Name2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)26-10-5-3-9(4-6-10)21-13(22)8-12(15(21)23)27-14-11(16(24)25)2-1-7-20-14/h1-7,12,17H,8H2,(H,24,25)
InChIKeyNTXUOUQVJJRNGM-UHFFFAOYSA-N
XLogP2.81
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2937645) is 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(c2ccc(OC(F)F)cc2)C1=O.
What is the InChIKey of 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is NTXUOUQVJJRNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5S/c18-17(19)26-10-5-3-9(4-6-10)21-13(22)8-12(15(21)23)27-14-11(16(24)25)2-1-7-20-14/h1-7,12,17H,8H2,(H,24,25).
What are the key properties of 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 394.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2937645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).