(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C16H17BrN2O5S2 — CID 67712618

IUPAC(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCOC(=O)c1ccc(SC2(C(=O)O)CS[C@@H]3[C@H](N)C(=O)N3C2)c(Br)c1
InChIInChI=1S/C16H17BrN2O5S2/c1-2-24-14(21)8-3-4-10(9(17)5-8)26-16(15(22)23)6-19-12(20)11(18)13(19)25-7-16/h3-5,11,13H,2,6-7,18H2,1H3,(H,22,23)/t11-,13-,16?/m1/s1
InChIKeyOXZWBFBDGFMHMW-BXKKICEVSA-N
MW461.36 g/mol
LogP1.78
Rot. Bonds5

About (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67712618) has the molecular formula C16H17BrN2O5S2 and a molecular weight of 461.36 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67712618
Molecular FormulaC16H17BrN2O5S2
Molecular Weight461.36 g/mol
Exact Mass459.98
IUPAC Name(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCOC(=O)c1ccc(SC2(C(=O)O)CS[C@@H]3[C@H](N)C(=O)N3C2)c(Br)c1
InChIInChI=1S/C16H17BrN2O5S2/c1-2-24-14(21)8-3-4-10(9(17)5-8)26-16(15(22)23)6-19-12(20)11(18)13(19)25-7-16/h3-5,11,13H,2,6-7,18H2,1H3,(H,22,23)/t11-,13-,16?/m1/s1
InChIKeyOXZWBFBDGFMHMW-BXKKICEVSA-N
XLogP1.78
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67712618) is (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCOC(=O)c1ccc(SC2(C(=O)O)CS[C@@H]3[C@H](N)C(=O)N3C2)c(Br)c1.
What is the InChIKey of (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OXZWBFBDGFMHMW-BXKKICEVSA-N. The full InChI is InChI=1S/C16H17BrN2O5S2/c1-2-24-14(21)8-3-4-10(9(17)5-8)26-16(15(22)23)6-19-12(20)11(18)13(19)25-7-16/h3-5,11,13H,2,6-7,18H2,1H3,(H,22,23)/t11-,13-,16?/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 461.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67712618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).