(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H14N2O7S2 — CID 10065713

IUPAC(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CS(=O)(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H14N2O7S2/c1-4-20(16,17)11-5-7(13)12-6(9(14)15)10(2,3)21(18,19)8(5)12/h4-6,8,11H,1H2,2-3H3,(H,14,15)/t5-,6+,8-/m1/s1
InChIKeyYUKSIPCDGIXTNE-GKROBHDKSA-N
MW338.36 g/mol
LogP-1.75
Rot. Bonds4

About (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10065713) has the molecular formula C10H14N2O7S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10065713
Molecular FormulaC10H14N2O7S2
Molecular Weight338.36 g/mol
Exact Mass338.02
IUPAC Name(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CS(=O)(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H14N2O7S2/c1-4-20(16,17)11-5-7(13)12-6(9(14)15)10(2,3)21(18,19)8(5)12/h4-6,8,11H,1H2,2-3H3,(H,14,15)/t5-,6+,8-/m1/s1
InChIKeyYUKSIPCDGIXTNE-GKROBHDKSA-N
XLogP-1.75
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319355
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319009
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67784865
prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54529713
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
(2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519090
(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 52918093
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10065713) is (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=CS(=O)(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YUKSIPCDGIXTNE-GKROBHDKSA-N. The full InChI is InChI=1S/C10H14N2O7S2/c1-4-20(16,17)11-5-7(13)12-6(9(14)15)10(2,3)21(18,19)8(5)12/h4-6,8,11H,1H2,2-3H3,(H,14,15)/t5-,6+,8-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of -1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10065713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).