ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate

C17H23NO3S2 — CID 58124887

IUPACethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCSCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C17H23NO3S2/c1-5-21-16(20)15(19)18(17(2,3)4)10-13-22-11-6-8-14-9-7-12-23-14/h7,9,12H,5,10-11,13H2,1-4H3
InChIKeyPJMYXULOQMXHND-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate

ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate (PubChem CID 58124887) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate
PubChem CID58124887
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Nameethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCSCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C17H23NO3S2/c1-5-21-16(20)15(19)18(17(2,3)4)10-13-22-11-6-8-14-9-7-12-23-14/h7,9,12H,5,10-11,13H2,1-4H3
InChIKeyPJMYXULOQMXHND-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate (CID 58124887) is ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(CCSCC#Cc1cccs1)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate?
The InChIKey is PJMYXULOQMXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-5-21-16(20)15(19)18(17(2,3)4)10-13-22-11-6-8-14-9-7-12-23-14/h7,9,12H,5,10-11,13H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate?
ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate has a molecular weight of 353.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetate is sourced from PubChem (CID 58124887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).