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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Related Compounds

2-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 2083057
2-((1-(3,4-Dimethoxyphenethyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2938652
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10024231
2-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 757776
Ethyl 2-({5-[(4-methoxyanilino)carbonyl]-2-pyridinyl}sulfanyl)acetate
CID 1486211
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
2-((1-(2-Ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2972938
2-([1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]thio)nicotinic acid
CID 2986258
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2879378
2-{[1-(4-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid
CID 2879664
6-({[(4-Butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 16013583
1-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2398669

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).