(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10N2O4S3 — CID 67908481

IUPAC(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(SC3=CC(=O)SC3)CS[C@H]12
InChIInChI=1S/C11H10N2O4S3/c12-7-9(15)13-8(11(16)17)5(3-19-10(7)13)20-4-1-6(14)18-2-4/h1,7,10H,2-3,12H2,(H,16,17)/t7-,10-/m1/s1
InChIKeyTUQWVVFJLAIFNK-GMSGAONNSA-N
MW330.41 g/mol
LogP0.42
Rot. Bonds3

About (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67908481) has the molecular formula C11H10N2O4S3 and a molecular weight of 330.41 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67908481
Molecular FormulaC11H10N2O4S3
Molecular Weight330.41 g/mol
Exact Mass329.98
IUPAC Name(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(SC3=CC(=O)SC3)CS[C@H]12
InChIInChI=1S/C11H10N2O4S3/c12-7-9(15)13-8(11(16)17)5(3-19-10(7)13)20-4-1-6(14)18-2-4/h1,7,10H,2-3,12H2,(H,16,17)/t7-,10-/m1/s1
InChIKeyTUQWVVFJLAIFNK-GMSGAONNSA-N
XLogP0.42
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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

(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67657315
(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22869962
(6S)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56977058
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57264945
(6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67657888
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67908523
(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67789541
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20798899
(6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl
CID 67941347

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67908481) is (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(SC3=CC(=O)SC3)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is TUQWVVFJLAIFNK-GMSGAONNSA-N. The full InChI is InChI=1S/C11H10N2O4S3/c12-7-9(15)13-8(11(16)17)5(3-19-10(7)13)20-4-1-6(14)18-2-4/h1,7,10H,2-3,12H2,(H,16,17)/t7-,10-/m1/s1.
What are the key properties of (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).