[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate

C21H19NO4S2 — CID 21147161

IUPAC[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2C[C@@]23N=C(SCc2ccccc2)SC3=O)ccc1OC(C)=O
InChIInChI=1S/C21H19NO4S2/c1-13(23)26-17-9-8-15(10-18(17)25-2)16-11-21(16)19(24)28-20(22-21)27-12-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3/t16-,21-/m1/s1
InChIKeyZYQUIMWIPSIIIK-IIBYNOLFSA-N
MW413.52 g/mol
LogP4.41
Rot. Bonds5

About [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate

[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate (PubChem CID 21147161) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
PubChem CID21147161
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2C[C@@]23N=C(SCc2ccccc2)SC3=O)ccc1OC(C)=O
InChIInChI=1S/C21H19NO4S2/c1-13(23)26-17-9-8-15(10-18(17)25-2)16-11-21(16)19(24)28-20(22-21)27-12-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3/t16-,21-/m1/s1
InChIKeyZYQUIMWIPSIIIK-IIBYNOLFSA-N
XLogP4.41
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate (CID 21147161) is [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate is COc1cc([C@H]2C[C@@]23N=C(SCc2ccccc2)SC3=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is ZYQUIMWIPSIIIK-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-13(23)26-17-9-8-15(10-18(17)25-2)16-11-21(16)19(24)28-20(22-21)27-12-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3/t16-,21-/m1/s1.
What are the key properties of [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate?
[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 413.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 21147161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).