methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate

C24H32N2O5S2 — CID 135380836

IUPACmethyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(N2CCOCC2)cc1)c1ccsc1
InChIInChI=1S/C24H32N2O5S2/c1-23(2,3)33(29)25-24(19-9-14-32-17-19,16-21(27)15-22(28)30-4)18-5-7-20(8-6-18)26-10-12-31-13-11-26/h5-9,14,17,25H,10-13,15-16H2,1-4H3
InChIKeyYKRQQUHBXKVNRD-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.40
Rot. Bonds9

About methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate

methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate (PubChem CID 135380836) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
PubChem CID135380836
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Namemethyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(N2CCOCC2)cc1)c1ccsc1
InChIInChI=1S/C24H32N2O5S2/c1-23(2,3)33(29)25-24(19-9-14-32-17-19,16-21(27)15-22(28)30-4)18-5-7-20(8-6-18)26-10-12-31-13-11-26/h5-9,14,17,25H,10-13,15-16H2,1-4H3
InChIKeyYKRQQUHBXKVNRD-UHFFFAOYSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate (CID 135380836) is methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate is COC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(N2CCOCC2)cc1)c1ccsc1.
What is the InChIKey of methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The InChIKey is YKRQQUHBXKVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-23(2,3)33(29)25-24(19-9-14-32-17-19,16-21(27)15-22(28)30-4)18-5-7-20(8-6-18)26-10-12-31-13-11-26/h5-9,14,17,25H,10-13,15-16H2,1-4H3.
What are the key properties of methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate has a molecular weight of 492.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(tert-butylsulfinylamino)-5-(4-morpholin-4-ylphenyl)-3-oxo-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 135380836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).