2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid

C16H16N2O7S2 — CID 70504451

IUPAC2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid
SMILESCC(=O)C(C(=O)O)(N1C(=O)C2N=C(COc3ccccc3)SC21)S(C)(=O)=O
InChIInChI=1S/C16H16N2O7S2/c1-9(19)16(15(21)22,27(2,23)24)18-13(20)12-14(18)26-11(17-12)8-25-10-6-4-3-5-7-10/h3-7,12,14H,8H2,1-2H3,(H,21,22)
InChIKeyUOUNVAAQLVUFPC-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.16
Rot. Bonds7

About 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid

2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid (PubChem CID 70504451) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid
PubChem CID70504451
Molecular FormulaC16H16N2O7S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid
SMILESCC(=O)C(C(=O)O)(N1C(=O)C2N=C(COc3ccccc3)SC21)S(C)(=O)=O
InChIInChI=1S/C16H16N2O7S2/c1-9(19)16(15(21)22,27(2,23)24)18-13(20)12-14(18)26-11(17-12)8-25-10-6-4-3-5-7-10/h3-7,12,14H,8H2,1-2H3,(H,21,22)
InChIKeyUOUNVAAQLVUFPC-UHFFFAOYSA-N
XLogP0.16
TPSA130.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid?
The IUPAC name of 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid (CID 70504451) is 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid.
What is the SMILES notation for 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid?
The canonical SMILES for 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid is CC(=O)C(C(=O)O)(N1C(=O)C2N=C(COc3ccccc3)SC21)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid?
The InChIKey is UOUNVAAQLVUFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S2/c1-9(19)16(15(21)22,27(2,23)24)18-13(20)12-14(18)26-11(17-12)8-25-10-6-4-3-5-7-10/h3-7,12,14H,8H2,1-2H3,(H,21,22).
What are the key properties of 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid?
2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid has a molecular weight of 412.45 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid is sourced from PubChem (CID 70504451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).