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

C9H7NO4S2 — CID 104570369

IUPAC2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1N1C(=O)CSCC1=O
InChIInChI=1S/C9H7NO4S2/c11-6-3-15-4-7(12)10(6)8-5(9(13)14)1-2-16-8/h1-2H,3-4H2,(H,13,14)
InChIKeyVJYIQAKBQCRAJG-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.05
Rot. Bonds2

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

2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid (PubChem CID 104570369) has the molecular formula C9H7NO4S2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid
PubChem CID104570369
Molecular FormulaC9H7NO4S2
Molecular Weight257.29 g/mol
Exact Mass256.98
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1N1C(=O)CSCC1=O
InChIInChI=1S/C9H7NO4S2/c11-6-3-15-4-7(12)10(6)8-5(9(13)14)1-2-16-8/h1-2H,3-4H2,(H,13,14)
InChIKeyVJYIQAKBQCRAJG-UHFFFAOYSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)thiophene-3-carboxylic acid
CID 60790911
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)thiophene-3-carboxylic acid
CID 107409403
2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid
CID 104570436
2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
CID 107410233
5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
CID 113427862
4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid
CID 104570439
3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid
CID 113427881
2-aminothiophene-3-carboxylic acid;cyclohexane
CID 22053869
2-(3-oxothiomorpholin-4-yl)acetic acid
CID 13245541
2-boronothiophene-3-carboxylic acid
CID 2794616
5-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxybenzoic acid
CID 160985393
2-fluoro-4-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid
CID 103791471

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid (CID 104570369) is 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid is O=C(O)c1ccsc1N1C(=O)CSCC1=O.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid?
The InChIKey is VJYIQAKBQCRAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S2/c11-6-3-15-4-7(12)10(6)8-5(9(13)14)1-2-16-8/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid?
2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.05, 2 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)thiophene-3-carboxylic acid is sourced from PubChem (CID 104570369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).