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

C18H17N3O4S — CID 3502221

IUPAC2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCN(C)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-20(2)11-5-7-12(8-6-11)21-15(22)10-14(17(21)23)26-16-13(18(24)25)4-3-9-19-16/h3-9,14H,10H2,1-2H3,(H,24,25)
InChIKeyWMUVSGBCOCOYCQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.27
Rot. Bonds5

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

2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 3502221) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID3502221
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCN(C)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-20(2)11-5-7-12(8-6-11)21-15(22)10-14(17(21)23)26-16-13(18(24)25)4-3-9-19-16/h3-9,14H,10H2,1-2H3,(H,24,25)
InChIKeyWMUVSGBCOCOYCQ-UHFFFAOYSA-N
XLogP2.27
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2939423

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 3502221) is 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CN(C)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WMUVSGBCOCOYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-20(2)11-5-7-12(8-6-11)21-15(22)10-14(17(21)23)26-16-13(18(24)25)4-3-9-19-16/h3-9,14H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3502221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).