4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide

C10H11BrN2O3S — CID 88765756

IUPAC4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide
SMILESO=C(CBr)CC(=O)NC1C(=O)N2C=CCS[C@@H]12
InChIInChI=1S/C10H11BrN2O3S/c11-5-6(14)4-7(15)12-8-9(16)13-2-1-3-17-10(8)13/h1-2,8,10H,3-5H2,(H,12,15)/t8?,10-/m0/s1
InChIKeyWFMQLWCZAGEPMA-HTLJXXAVSA-N
MW319.18 g/mol
LogP0.25
Rot. Bonds4

About 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide

4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide (PubChem CID 88765756) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide.

Molecular Properties

Compound Name4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide
PubChem CID88765756
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide
SMILESO=C(CBr)CC(=O)NC1C(=O)N2C=CCS[C@@H]12
InChIInChI=1S/C10H11BrN2O3S/c11-5-6(14)4-7(15)12-8-9(16)13-2-1-3-17-10(8)13/h1-2,8,10H,3-5H2,(H,12,15)/t8?,10-/m0/s1
InChIKeyWFMQLWCZAGEPMA-HTLJXXAVSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide 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-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22840390
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
CID 70504431
4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide
CID 88766725
2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88690516
(6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809128
benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713143
1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate
CID 56978778
(6R)-7-[(4-bromo-3-oxobutanoyl)amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004955
1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54504854
1-ethoxycarbonyloxyethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139632257
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
[(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10507707

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide?
The IUPAC name of 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide (CID 88765756) is 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide.
What is the SMILES notation for 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide?
The canonical SMILES for 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide is O=C(CBr)CC(=O)NC1C(=O)N2C=CCS[C@@H]12.
What is the InChIKey of 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide?
The InChIKey is WFMQLWCZAGEPMA-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/c11-5-6(14)4-7(15)12-8-9(16)13-2-1-3-17-10(8)13/h1-2,8,10H,3-5H2,(H,12,15)/t8?,10-/m0/s1.
What are the key properties of 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide?
4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide has a molecular weight of 319.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide is sourced from PubChem (CID 88765756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).