7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H23N3O3S — CID 14193155

IUPAC7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC[N+](CC)(CC)CC1=C(C(=O)[O-])N2C(=O)C(N)C2SC1
InChIInChI=1S/C14H23N3O3S/c1-4-17(5-2,6-3)7-9-8-21-13-10(15)12(18)16(13)11(9)14(19)20/h10,13H,4-8,15H2,1-3H3
InChIKeyMEVHWZVRPFYRFG-UHFFFAOYSA-N
MW313.42 g/mol
LogP-0.89
Rot. Bonds6

About 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14193155) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14193155
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC[N+](CC)(CC)CC1=C(C(=O)[O-])N2C(=O)C(N)C2SC1
InChIInChI=1S/C14H23N3O3S/c1-4-17(5-2,6-3)7-9-8-21-13-10(15)12(18)16(13)11(9)14(19)20/h10,13H,4-8,15H2,1-3H3
InChIKeyMEVHWZVRPFYRFG-UHFFFAOYSA-N
XLogP-0.89
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 70403502
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710307
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 54124392
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 22823052

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14193155) is 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC[N+](CC)(CC)CC1=C(C(=O)[O-])N2C(=O)C(N)C2SC1.
What is the InChIKey of 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MEVHWZVRPFYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-17(5-2,6-3)7-9-8-21-13-10(15)12(18)16(13)11(9)14(19)20/h10,13H,4-8,15H2,1-3H3.
What are the key properties of 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 313.42 g/mol, XLogP of -0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14193155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).