methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate

C20H24FNO4S2 — CID 123982839

IUPACmethyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1ccccc1F
InChIInChI=1S/C20H24FNO4S2/c1-19(2,3)28(25)22-20(14-9-10-27-13-14,12-15(23)11-18(24)26-4)16-7-5-6-8-17(16)21/h5-10,13,22H,11-12H2,1-4H3
InChIKeyLNMAUYFUQGXDHW-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.70
Rot. Bonds8

About methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate

methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate (PubChem CID 123982839) has the molecular formula C20H24FNO4S2 and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate
PubChem CID123982839
Molecular FormulaC20H24FNO4S2
Molecular Weight425.55 g/mol
Exact Mass425.11
IUPAC Namemethyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1ccccc1F
InChIInChI=1S/C20H24FNO4S2/c1-19(2,3)28(25)22-20(14-9-10-27-13-14,12-15(23)11-18(24)26-4)16-7-5-6-8-17(16)21/h5-10,13,22H,11-12H2,1-4H3
InChIKeyLNMAUYFUQGXDHW-UHFFFAOYSA-N
XLogP3.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate (CID 123982839) is methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate is COC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccsc1)c1ccccc1F.
What is the InChIKey of methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The InChIKey is LNMAUYFUQGXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S2/c1-19(2,3)28(25)22-20(14-9-10-27-13-14,12-15(23)11-18(24)26-4)16-7-5-6-8-17(16)21/h5-10,13,22H,11-12H2,1-4H3.
What are the key properties of methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate?
methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate has a molecular weight of 425.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 123982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).