methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H18N2O5S2 — CID 88813333

IUPACmethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H](NSOc3ccccc3)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C15H18N2O5S2/c1-15(2)11(14(19)21-3)17-12(18)10(13(17)24(15)20)16-23-22-9-7-5-4-6-8-9/h4-8,10-11,13,16H,1-3H3/t10-,11+,13-,24?/m1/s1
InChIKeyBBLCWNZZMAMLFE-NRSGJQGQSA-N
MW370.45 g/mol
LogP0.84
Rot. Bonds5

About methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88813333) has the molecular formula C15H18N2O5S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88813333
Molecular FormulaC15H18N2O5S2
Molecular Weight370.45 g/mol
Exact Mass370.07
IUPAC Namemethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H](NSOc3ccccc3)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C15H18N2O5S2/c1-15(2)11(14(19)21-3)17-12(18)10(13(17)24(15)20)16-23-22-9-7-5-4-6-8-9/h4-8,10-11,13,16H,1-3H3/t10-,11+,13-,24?/m1/s1
InChIKeyBBLCWNZZMAMLFE-NRSGJQGQSA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88813333) is methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)[C@@H](NSOc3ccccc3)[C@H]2S(=O)C1(C)C.
What is the InChIKey of methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BBLCWNZZMAMLFE-NRSGJQGQSA-N. The full InChI is InChI=1S/C15H18N2O5S2/c1-15(2)11(14(19)21-3)17-12(18)10(13(17)24(15)20)16-23-22-9-7-5-4-6-8-9/h4-8,10-11,13,16H,1-3H3/t10-,11+,13-,24?/m1/s1.
What are the key properties of methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88813333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).