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

C17H14N2O5S — CID 2879664

IUPAC2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C17H14N2O5S/c1-24-11-6-4-10(5-7-11)19-14(20)9-13(16(19)21)25-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyCPBYFUUAVFCXLV-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.21
Rot. Bonds5

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

2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2879664) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2879664
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C17H14N2O5S/c1-24-11-6-4-10(5-7-11)19-14(20)9-13(16(19)21)25-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyCPBYFUUAVFCXLV-UHFFFAOYSA-N
XLogP2.21
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.21
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

CID 2938652
CID 2938652
CID 2976313
CID 2976313
CID 652069
CID 652069
CID 23093961
CID 23093961
CID 757776
CID 757776
CID 1486211
CID 1486211
CID 2873767
CID 2873767
CID 2937645
CID 2937645
CID 2972938
CID 2972938
CID 4296370
CID 4296370
CID 2986258
CID 2986258
CID 2879378
CID 2879378

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2879664) is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is CPBYFUUAVFCXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-24-11-6-4-10(5-7-11)19-14(20)9-13(16(19)21)25-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 358.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).