O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate

C22H29NO4S2 — CID 59302012

IUPACO-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
SMILESCCc1cc(C)cc(OC)c1C1=C(OC(=S)SC)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H29NO4S2/c1-6-14-11-13(2)12-16(26-4)17(14)18-19(27-21(28)29-5)22(23-20(18)24)9-7-15(25-3)8-10-22/h11-12,15H,6-10H2,1-5H3,(H,23,24)
InChIKeyBODSQXOLIXZZID-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.40
Rot. Bonds5

About O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate

O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate (PubChem CID 59302012) has the molecular formula C22H29NO4S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
PubChem CID59302012
Molecular FormulaC22H29NO4S2
Molecular Weight435.61 g/mol
Exact Mass435.15
IUPAC NameO-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
SMILESCCc1cc(C)cc(OC)c1C1=C(OC(=S)SC)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H29NO4S2/c1-6-14-11-13(2)12-16(26-4)17(14)18-19(27-21(28)29-5)22(23-20(18)24)9-7-15(25-3)8-10-22/h11-12,15H,6-10H2,1-5H3,(H,23,24)
InChIKeyBODSQXOLIXZZID-UHFFFAOYSA-N
XLogP4.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate (CID 59302012) is O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate is CCc1cc(C)cc(OC)c1C1=C(OC(=S)SC)C2(CCC(OC)CC2)NC1=O.
What is the InChIKey of O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The InChIKey is BODSQXOLIXZZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S2/c1-6-14-11-13(2)12-16(26-4)17(14)18-19(27-21(28)29-5)22(23-20(18)24)9-7-15(25-3)8-10-22/h11-12,15H,6-10H2,1-5H3,(H,23,24).
What are the key properties of O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate has a molecular weight of 435.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 59302012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).