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

C11H11N3O7S2 — CID 88835536

IUPAC(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)OC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)[C@H]2SC1
InChIInChI=1S/C11H11N3O7S2/c1-23(19,20)21-5-4-22-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2,4H2,1H3,(H,13,15)(H,17,18)/t7?,10-/m1/s1
InChIKeyCKJCOCXQVUUIQY-OMNKOJBGSA-N
MW361.36 g/mol
LogP-1.43
Rot. Bonds5

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

(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88835536) has the molecular formula C11H11N3O7S2 and a molecular weight of 361.36 g/mol. Its IUPAC name is (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88835536
Molecular FormulaC11H11N3O7S2
Molecular Weight361.36 g/mol
Exact Mass361.00
IUPAC Name(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)OC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)[C@H]2SC1
InChIInChI=1S/C11H11N3O7S2/c1-23(19,20)21-5-4-22-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2,4H2,1H3,(H,13,15)(H,17,18)/t7?,10-/m1/s1
InChIKeyCKJCOCXQVUUIQY-OMNKOJBGSA-N
XLogP-1.43
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
(6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88662971
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131716157
[methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625271
(6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54463898
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57019905
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88815861
(6S)-3-(methoxymethyl)-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54189631

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88835536) is (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)[C@H]2SC1.
What is the InChIKey of (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CKJCOCXQVUUIQY-OMNKOJBGSA-N. The full InChI is InChI=1S/C11H11N3O7S2/c1-23(19,20)21-5-4-22-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2,4H2,1H3,(H,13,15)(H,17,18)/t7?,10-/m1/s1.
What are the key properties of (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of -1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).