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

C26H28FNO3S2 — CID 58283735

IUPACO-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2OC(=S)SC
InChIInChI=1S/C26H28FNO3S2/c1-15-5-10-20(17-6-8-18(27)9-7-17)16(2)21(15)22-23(31-25(32)33-4)26(28-24(22)29)13-11-19(30-3)12-14-26/h5-10,19H,11-14H2,1-4H3,(H,28,29)
InChIKeySTUAHKVHADTGDX-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.94
Rot. Bonds4

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

O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate (PubChem CID 58283735) has the molecular formula C26H28FNO3S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
PubChem CID58283735
Molecular FormulaC26H28FNO3S2
Molecular Weight485.65 g/mol
Exact Mass485.15
IUPAC NameO-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2OC(=S)SC
InChIInChI=1S/C26H28FNO3S2/c1-15-5-10-20(17-6-8-18(27)9-7-17)16(2)21(15)22-23(31-25(32)33-4)26(28-24(22)29)13-11-19(30-3)12-14-26/h5-10,19H,11-14H2,1-4H3,(H,28,29)
InChIKeySTUAHKVHADTGDX-UHFFFAOYSA-N
XLogP5.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate (CID 58283735) is O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate is COC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3ccc(F)cc3)c1C)=C2OC(=S)SC.
What is the InChIKey of O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
The InChIKey is STUAHKVHADTGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S2/c1-15-5-10-20(17-6-8-18(27)9-7-17)16(2)21(15)22-23(31-25(32)33-4)26(28-24(22)29)13-11-19(30-3)12-14-26/h5-10,19H,11-14H2,1-4H3,(H,28,29).
What are the key properties of O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate?
O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate has a molecular weight of 485.65 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 58283735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).