2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C8H10N2O4S — CID 175776322

IUPAC2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NC1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C8H10N2O4S/c1-3(11)9-7-6(8(13)14)15-5-2-4(12)10(5)7/h5-7H,2H2,1H3,(H,9,11)(H,13,14)
InChIKeyDIHPSGBWCBGQRE-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.79
Rot. Bonds2

About 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 175776322) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID175776322
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NC1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C8H10N2O4S/c1-3(11)9-7-6(8(13)14)15-5-2-4(12)10(5)7/h5-7H,2H2,1H3,(H,9,11)(H,13,14)
InChIKeyDIHPSGBWCBGQRE-UHFFFAOYSA-N
XLogP-0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 175776322) is 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)NC1C(C(=O)O)SC2CC(=O)N21.
What is the InChIKey of 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is DIHPSGBWCBGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-3(11)9-7-6(8(13)14)15-5-2-4(12)10(5)7/h5-7H,2H2,1H3,(H,9,11)(H,13,14).
What are the key properties of 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 230.24 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 175776322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).