potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H14KNO3S — CID 70530826

IUPACpotassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCCCC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[K+]
InChIInChI=1S/C11H15NO3S.K/c1-2-3-4-5-7-10(11(14)15)12-8(13)6-9(12)16-7;/h9H,2-6H2,1H3,(H,14,15);/q;+1/p-1/t9-;/m0./s1
InChIKeyOFYFBISOALTZNL-FVGYRXGTSA-M
MW279.40 g/mol
LogP-2.16
Rot. Bonds5

About potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70530826) has the molecular formula C11H14KNO3S and a molecular weight of 279.40 g/mol. Its IUPAC name is potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70530826
Molecular FormulaC11H14KNO3S
Molecular Weight279.40 g/mol
Exact Mass279.03
IUPAC Namepotassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCCCC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[K+]
InChIInChI=1S/C11H15NO3S.K/c1-2-3-4-5-7-10(11(14)15)12-8(13)6-9(12)16-7;/h9H,2-6H2,1H3,(H,14,15);/q;+1/p-1/t9-;/m0./s1
InChIKeyOFYFBISOALTZNL-FVGYRXGTSA-M
XLogP-2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22816248
(5S)-3-[4-(methylcarbamothioylamino)butyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88777462
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70531470
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163938661
sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 161250242
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223

Frequently Asked Questions

What is the IUPAC name of potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70530826) is potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCCCC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[K+].
What is the InChIKey of potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OFYFBISOALTZNL-FVGYRXGTSA-M. The full InChI is InChI=1S/C11H15NO3S.K/c1-2-3-4-5-7-10(11(14)15)12-8(13)6-9(12)16-7;/h9H,2-6H2,1H3,(H,14,15);/q;+1/p-1/t9-;/m0./s1.
What are the key properties of potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 279.40 g/mol, XLogP of -2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70530826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).