[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate

C10H11NO6S — CID 91313337

IUPAC[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate
SMILESO=CCCCC(=O)OC1=CN2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C10H11NO6S/c12-4-2-1-3-9(14)17-10-6-11-7(13)5-8(11)18(10,15)16/h4,6,8H,1-3,5H2/t8-/m0/s1
InChIKeyFCSLWCFJRAZNOP-QMMMGPOBSA-N
MW273.27 g/mol
LogP-0.32
Rot. Bonds5

About [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate

[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate (PubChem CID 91313337) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate.

Molecular Properties

Compound Name[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate
PubChem CID91313337
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate
SMILESO=CCCCC(=O)OC1=CN2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C10H11NO6S/c12-4-2-1-3-9(14)17-10-6-11-7(13)5-8(11)18(10,15)16/h4,6,8H,1-3,5H2/t8-/m0/s1
InChIKeyFCSLWCFJRAZNOP-QMMMGPOBSA-N
XLogP-0.32
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
CID 18600664
bis(5-oxopentanoyl) decanedioate
CID 175084020
[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70487743
(2,5-dioxopyrrolidin-1-yl) 6-oxohexanoate;1-methoxypyrrolidine-2,5-dione
CID 144956392
bis(6-oxohexanoyl) hexanedioate
CID 166709220
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
(2,5-dioxopyrrolidin-1-yl) 4-(3-oxopropoxy)butanoate
CID 139256325
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate
CID 91806841
dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158101747
(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxamide
CID 139788316

Frequently Asked Questions

What is the IUPAC name of [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate?
The IUPAC name of [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate (CID 91313337) is [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate.
What is the SMILES notation for [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate?
The canonical SMILES for [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate is O=CCCCC(=O)OC1=CN2C(=O)C[C@@H]2S1(=O)=O.
What is the InChIKey of [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate?
The InChIKey is FCSLWCFJRAZNOP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO6S/c12-4-2-1-3-9(14)17-10-6-11-7(13)5-8(11)18(10,15)16/h4,6,8H,1-3,5H2/t8-/m0/s1.
What are the key properties of [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate?
[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate has a molecular weight of 273.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate is sourced from PubChem (CID 91313337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).