phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C9H11N2O6PS — CID 141320309

IUPACphosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OP(=O)(O)O)N2C(=O)C(N)C2SC1
InChIInChI=1S/C9H11N2O6PS/c1-2-4-3-19-8-5(10)7(12)11(8)6(4)9(13)17-18(14,15)16/h2,5,8H,1,3,10H2,(H2,14,15,16)
InChIKeyBJUJCNNWNNYWBK-UHFFFAOYSA-N
MW306.24 g/mol
LogP-0.70
Rot. Bonds3

About phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 141320309) has the molecular formula C9H11N2O6PS and a molecular weight of 306.24 g/mol. Its IUPAC name is phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namephosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID141320309
Molecular FormulaC9H11N2O6PS
Molecular Weight306.24 g/mol
Exact Mass306.01
IUPAC Namephosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OP(=O)(O)O)N2C(=O)C(N)C2SC1
InChIInChI=1S/C9H11N2O6PS/c1-2-4-3-19-8-5(10)7(12)11(8)6(4)9(13)17-18(14,15)16/h2,5,8H,1,3,10H2,(H2,14,15,16)
InChIKeyBJUJCNNWNNYWBK-UHFFFAOYSA-N
XLogP-0.70
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70387084
(2-methoxyphenyl)methyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70397189
phosphono (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87286308
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 137390896
(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819627
(6S)-7-amino-3-(2,2-dichloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56615323
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212

Frequently Asked Questions

What is the IUPAC name of phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 141320309) is phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OP(=O)(O)O)N2C(=O)C(N)C2SC1.
What is the InChIKey of phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BJUJCNNWNNYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O6PS/c1-2-4-3-19-8-5(10)7(12)11(8)6(4)9(13)17-18(14,15)16/h2,5,8H,1,3,10H2,(H2,14,15,16).
What are the key properties of phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 306.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 141320309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).