4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid

C12H11NO4S — CID 80730394

IUPAC4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H11NO4S/c1-5-6(2-9(18-5)12(16)17)4-13-10(14)7-3-8(7)11(13)15/h2,7-8H,3-4H2,1H3,(H,16,17)
InChIKeyXYEHUXXDCGTRTG-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.26
Rot. Bonds3

About 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730394) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730394
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H11NO4S/c1-5-6(2-9(18-5)12(16)17)4-13-10(14)7-3-8(7)11(13)15/h2,7-8H,3-4H2,1H3,(H,16,17)
InChIKeyXYEHUXXDCGTRTG-UHFFFAOYSA-N
XLogP1.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731237
5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid
CID 64836787
4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728234
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
5-methyl-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 104511152
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
CID 80730805
5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
CID 80727591
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 82691707
4-[(3-cyclopropylpyrazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730002
4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 112748721

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid (CID 80730394) is 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1C(=O)C2CC2C1=O.
What is the InChIKey of 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XYEHUXXDCGTRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-5-6(2-9(18-5)12(16)17)4-13-10(14)7-3-8(7)11(13)15/h2,7-8H,3-4H2,1H3,(H,16,17).
What are the key properties of 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).