(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

C9H12N2O4S — CID 89462053

IUPAC(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESCOCC1=CN2C(=O)C(N)(C(=O)O)[C@@H]2SC1
InChIInChI=1S/C9H12N2O4S/c1-15-3-5-2-11-6(12)9(10,8(13)14)7(11)16-4-5/h2,7H,3-4,10H2,1H3,(H,13,14)/t7-,9?/m0/s1
InChIKeyFDBYHENAUJBGEP-JAVCKPHESA-N
MW244.27 g/mol
LogP-0.79
Rot. Bonds3

About (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (PubChem CID 89462053) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
PubChem CID89462053
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESCOCC1=CN2C(=O)C(N)(C(=O)O)[C@@H]2SC1
InChIInChI=1S/C9H12N2O4S/c1-15-3-5-2-11-6(12)9(10,8(13)14)7(11)16-4-5/h2,7H,3-4,10H2,1H3,(H,13,14)/t7-,9?/m0/s1
InChIKeyFDBYHENAUJBGEP-JAVCKPHESA-N
XLogP-0.79
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid 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

(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 22827995
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
CID 67450645
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57006659
(6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70542884
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70635533

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (CID 89462053) is (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is COCC1=CN2C(=O)C(N)(C(=O)O)[C@@H]2SC1.
What is the InChIKey of (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The InChIKey is FDBYHENAUJBGEP-JAVCKPHESA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-15-3-5-2-11-6(12)9(10,8(13)14)7(11)16-4-5/h2,7H,3-4,10H2,1H3,(H,13,14)/t7-,9?/m0/s1.
What are the key properties of (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is sourced from PubChem (CID 89462053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).