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

C23H28N2O4S2 — CID 59764133

IUPACethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)CC(=O)OCC)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C23H28N2O4S2/c1-7-29-21(27)13-19(26)14-23(5,25-31(28)22(2,3)4)20-12-17(15-30-20)16-9-8-10-18(11-16)24-6/h8-12,15,25H,7,13-14H2,1-5H3/t23-,31?/m0/s1
InChIKeyNLHLXESWWORIPX-YNBNEFOKSA-N
MW460.62 g/mol
LogP5.15
Rot. Bonds9

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

ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate (PubChem CID 59764133) 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-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
PubChem CID59764133
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Nameethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)CC(=O)OCC)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C23H28N2O4S2/c1-7-29-21(27)13-19(26)14-23(5,25-31(28)22(2,3)4)20-12-17(15-30-20)16-9-8-10-18(11-16)24-6/h8-12,15,25H,7,13-14H2,1-5H3/t23-,31?/m0/s1
InChIKeyNLHLXESWWORIPX-YNBNEFOKSA-N
XLogP5.15
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)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

Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
Methyl 5-(tert-butylsulfinylamino)-5-(2-fluorophenyl)-3-oxo-5-thiophen-3-ylpentanoate
CID 123982839
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
CID 59764137
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
CID 59764157
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 70314820
Ethyl 5-(tert-butylsulfinylamino)-5-[4-(3-cyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 71088774
Methyl 5-(tert-butylsulfinylamino)-5-(4-cyclopropylphenyl)-3-oxo-5-thiophen-3-ylpentanoate
CID 123681669
C24H32N2O5S2
CID 135380836
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate;N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 157575013
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 160144016
ethyl (1S,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091966

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The IUPAC name of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate (CID 59764133) is ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate is [C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)CC(=O)OCC)NS(=O)C(C)(C)C)c2)c1.
What is the InChIKey of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate?
The InChIKey is NLHLXESWWORIPX-YNBNEFOKSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-7-29-21(27)13-19(26)14-23(5,25-31(28)22(2,3)4)20-12-17(15-30-20)16-9-8-10-18(11-16)24-6/h8-12,15,25H,7,13-14H2,1-5H3/t23-,31?/m0/s1.
What are the key properties of ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate?
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate has a molecular weight of 460.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate is sourced from PubChem (CID 59764133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).