2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid

C11H11NO4S2 — CID 104570436

IUPAC2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)CSCC2=O)s1
InChIInChI=1S/C11H11NO4S2/c1-2-6-3-7(11(15)16)10(18-6)12-8(13)4-17-5-9(12)14/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyOHZBCCGXTZBBDQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.62
Rot. Bonds3

About 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid

2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid (PubChem CID 104570436) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid
PubChem CID104570436
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)CSCC2=O)s1
InChIInChI=1S/C11H11NO4S2/c1-2-6-3-7(11(15)16)10(18-6)12-8(13)4-17-5-9(12)14/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyOHZBCCGXTZBBDQ-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid (CID 104570436) is 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(N2C(=O)CSCC2=O)s1.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid?
The InChIKey is OHZBCCGXTZBBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-2-6-3-7(11(15)16)10(18-6)12-8(13)4-17-5-9(12)14/h3H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid?
2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 104570436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).