(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H11NO4S — CID 10900406

IUPAC(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12
InChIInChI=1S/C9H11NO4S/c1-4-3-15-8-6(14-2)7(11)10(8)5(4)9(12)13/h6,8H,3H2,1-2H3,(H,12,13)/t6-,8+/m0/s1
InChIKeyABXPVYYYSSTYFI-POYBYMJQSA-N
MW229.26 g/mol
LogP0.28
Rot. Bonds2

About (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10900406) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10900406
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12
InChIInChI=1S/C9H11NO4S/c1-4-3-15-8-6(14-2)7(11)10(8)5(4)9(12)13/h6,8H,3H2,1-2H3,(H,12,13)/t6-,8+/m0/s1
InChIKeyABXPVYYYSSTYFI-POYBYMJQSA-N
XLogP0.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10900406) is (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12.
What is the InChIKey of (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ABXPVYYYSSTYFI-POYBYMJQSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-4-3-15-8-6(14-2)7(11)10(8)5(4)9(12)13/h6,8H,3H2,1-2H3,(H,12,13)/t6-,8+/m0/s1.
What are the key properties of (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10900406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).