ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate

C23H28N2O4S2 — CID 70314820

IUPACethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C23H28N2O4S2/c1-6-29-21(27)12-19(26)13-23(5,25-31(28)22(2,3)4)20-11-18(15-30-20)17-9-7-8-16(10-17)14-24/h7-11,15,25H,6,12-13H2,1-5H3/t23-,31?/m0/s1
InChIKeyUDKOZCMVFIKVJJ-YNBNEFOKSA-N
MW460.62 g/mol
LogP4.47
Rot. Bonds9

About ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate

ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate (PubChem CID 70314820) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate
PubChem CID70314820
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Nameethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C23H28N2O4S2/c1-6-29-21(27)12-19(26)13-23(5,25-31(28)22(2,3)4)20-11-18(15-30-20)17-9-7-8-16(10-17)14-24/h7-11,15,25H,6,12-13H2,1-5H3/t23-,31?/m0/s1
InChIKeyUDKOZCMVFIKVJJ-YNBNEFOKSA-N
XLogP4.47
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The IUPAC name of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate (CID 70314820) is ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate is CCOC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The InChIKey is UDKOZCMVFIKVJJ-YNBNEFOKSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-6-29-21(27)12-19(26)13-23(5,25-31(28)22(2,3)4)20-11-18(15-30-20)17-9-7-8-16(10-17)14-24/h7-11,15,25H,6,12-13H2,1-5H3/t23-,31?/m0/s1.
What are the key properties of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate?
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate has a molecular weight of 460.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate is sourced from PubChem (CID 70314820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).