(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15NO7S2 — CID 162515548

IUPAC(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyAUMPTONPYSNVHZ-GXTWGEPZSA-N
MW397.43 g/mol
LogP0.51
Rot. Bonds5

About (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 162515548) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID162515548
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Name(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyAUMPTONPYSNVHZ-GXTWGEPZSA-N
XLogP0.51
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 162515548) is (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS(=O)(=O)[C@H]12.
What is the InChIKey of (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AUMPTONPYSNVHZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 162515548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).