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

C11H9NO4S — CID 64836787

IUPAC5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CC3C2=O)s1
InChIInChI=1S/C11H9NO4S/c13-9-6-3-7(6)10(14)12(9)4-5-1-2-8(17-5)11(15)16/h1-2,6-7H,3-4H2,(H,15,16)
InChIKeyKUZMCYVLRJGCBC-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.95
Rot. Bonds3

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

5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 64836787) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid
PubChem CID64836787
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CC3C2=O)s1
InChIInChI=1S/C11H9NO4S/c13-9-6-3-7(6)10(14)12(9)4-5-1-2-8(17-5)11(15)16/h1-2,6-7H,3-4H2,(H,15,16)
InChIKeyKUZMCYVLRJGCBC-UHFFFAOYSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.95
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 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid (CID 64836787) is 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2C(=O)C3CC3C2=O)s1.
What is the InChIKey of 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is KUZMCYVLRJGCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-9-6-3-7(6)10(14)12(9)4-5-1-2-8(17-5)11(15)16/h1-2,6-7H,3-4H2,(H,15,16).
What are the key properties of 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid?
5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 64836787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).