2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C13H14N2O5S — CID 7379246

IUPAC2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCN1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O5S/c1-20-6-5-15-10(16)7-9(12(15)17)21-11-8(13(18)19)3-2-4-14-11/h2-4,9H,5-7H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyPARRAQJVACLVCV-SECBINFHSA-N
MW310.33 g/mol
LogP0.65
Rot. Bonds6

About 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 7379246) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID7379246
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCN1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O5S/c1-20-6-5-15-10(16)7-9(12(15)17)21-11-8(13(18)19)3-2-4-14-11/h2-4,9H,5-7H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyPARRAQJVACLVCV-SECBINFHSA-N
XLogP0.65
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.65
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-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 7379246) is 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COCCN1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is PARRAQJVACLVCV-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-20-6-5-15-10(16)7-9(12(15)17)21-11-8(13(18)19)3-2-4-14-11/h2-4,9H,5-7H2,1H3,(H,18,19)/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 7379246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).