2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid

C15H19NO4S — CID 63614011

IUPAC2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)CC(CC)(CC)C2=O)s1
InChIInChI=1S/C15H19NO4S/c1-4-9-7-10(13(18)19)12(21-9)16-11(17)8-15(5-2,6-3)14(16)20/h7H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyODKCYPAZXUBQLK-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.08
Rot. Bonds5

About 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid

2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid (PubChem CID 63614011) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid
PubChem CID63614011
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)CC(CC)(CC)C2=O)s1
InChIInChI=1S/C15H19NO4S/c1-4-9-7-10(13(18)19)12(21-9)16-11(17)8-15(5-2,6-3)14(16)20/h7H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyODKCYPAZXUBQLK-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid (CID 63614011) is 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(N2C(=O)CC(CC)(CC)C2=O)s1.
What is the InChIKey of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid?
The InChIKey is ODKCYPAZXUBQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-9-7-10(13(18)19)12(21-9)16-11(17)8-15(5-2,6-3)14(16)20/h7H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid?
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63614011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).