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

C23H29NO4S2 — CID 123681669

IUPACmethyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(C2CC2)cc1)c1ccsc1
InChIInChI=1S/C23H29NO4S2/c1-22(2,3)30(27)24-23(19-11-12-29-15-19,14-20(25)13-21(26)28-4)18-9-7-17(8-10-18)16-5-6-16/h7-12,15-16,24H,5-6,13-14H2,1-4H3
InChIKeyPODZDSUHZWRDLZ-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.44
Rot. Bonds9

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

methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate (PubChem CID 123681669) has the molecular formula C23H29NO4S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
PubChem CID123681669
Molecular FormulaC23H29NO4S2
Molecular Weight447.62 g/mol
Exact Mass447.15
IUPAC Namemethyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(C2CC2)cc1)c1ccsc1
InChIInChI=1S/C23H29NO4S2/c1-22(2,3)30(27)24-23(19-11-12-29-15-19,14-20(25)13-21(26)28-4)18-9-7-17(8-10-18)16-5-6-16/h7-12,15-16,24H,5-6,13-14H2,1-4H3
InChIKeyPODZDSUHZWRDLZ-UHFFFAOYSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.44
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-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate (CID 123681669) is methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate is COC(=O)CC(=O)CC(NS(=O)C(C)(C)C)(c1ccc(C2CC2)cc1)c1ccsc1.
What is the InChIKey of methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
The InChIKey is PODZDSUHZWRDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S2/c1-22(2,3)30(27)24-23(19-11-12-29-15-19,14-20(25)13-21(26)28-4)18-9-7-17(8-10-18)16-5-6-16/h7-12,15-16,24H,5-6,13-14H2,1-4H3.
What are the key properties of methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate?
methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate has a molecular weight of 447.62 g/mol, XLogP of 4.44, 9 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-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 123681669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).