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

C17H15BrN2O6S — CID 154425367

IUPAC(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)OCCBr)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C17H15BrN2O6S/c18-6-7-26-17(25)10-8-27-15-11(14(22)20(15)12(10)16(23)24)19-13(21)9-4-2-1-3-5-9/h1-5,11,15H,6-8H2,(H,19,21)(H,23,24)/t11?,15-/m1/s1
InChIKeyQOUVGSIONCQXTR-JOPIAHFSSA-N
MW455.29 g/mol
LogP0.98
Rot. Bonds6

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

(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154425367) has the molecular formula C17H15BrN2O6S and a molecular weight of 455.29 g/mol. Its IUPAC name is (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154425367
Molecular FormulaC17H15BrN2O6S
Molecular Weight455.29 g/mol
Exact Mass453.98
IUPAC Name(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)OCCBr)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C17H15BrN2O6S/c18-6-7-26-17(25)10-8-27-15-11(14(22)20(15)12(10)16(23)24)19-13(21)9-4-2-1-3-5-9/h1-5,11,15H,6-8H2,(H,19,21)(H,23,24)/t11?,15-/m1/s1
InChIKeyQOUVGSIONCQXTR-JOPIAHFSSA-N
XLogP0.98
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6S)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636673
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
tert-butyl (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154425392
(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 88843485
(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22812546
4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 154410950

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154425367) is (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(=O)OCCBr)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QOUVGSIONCQXTR-JOPIAHFSSA-N. The full InChI is InChI=1S/C17H15BrN2O6S/c18-6-7-26-17(25)10-8-27-15-11(14(22)20(15)12(10)16(23)24)19-13(21)9-4-2-1-3-5-9/h1-5,11,15H,6-8H2,(H,19,21)(H,23,24)/t11?,15-/m1/s1.
What are the key properties of (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 455.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154425367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).