(6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17BrN4O6S — CID 29089590

About (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 29089590) has the molecular formula C16H17BrN4O6S and a molecular weight of 473.31 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 29089590
• Molecular Formula: C16H17BrN4O6S
• Molecular Weight: 473.31 g/mol
• Exact Mass: 472.01
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12
• InChI: InChI=1S/C16H17BrN4O6S/c1-3-20-12(9(17)4-18-20)13(23)19-10-14(24)21-11(16(25)26)8(5-27-7(2)22)6-28-15(10)21/h4,10,15H,3,5-6H2,1-2H3,(H,19,23)(H,25,26)/t10-,15+/m1/s1
• InChIKey: YBXXFWMAJFDCFT-BMIGLBTASA-N
• XLogP: 0.58
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.31
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 29089590) is (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12.

What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YBXXFWMAJFDCFT-BMIGLBTASA-N. The full InChI is InChI=1S/C16H17BrN4O6S/c1-3-20-12(9(17)4-18-20)13(23)19-10-14(24)21-11(16(25)26)8(5-27-7(2)22)6-28-15(10)21/h4,10,15H,3,5-6H2,1-2H3,(H,19,23)(H,25,26)/t10-,15+/m1/s1.

What are the key properties of (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 473.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 29089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).