ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate

C17H23NO3S — CID 58124830

IUPACethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C17H23NO3S/c1-5-21-16(20)15(19)18(17(2,3)4)12-8-6-7-10-14-11-9-13-22-14/h9,11,13H,5-6,8,12H2,1-4H3
InChIKeyZJTBNMLQJLCAOU-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate

ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate (PubChem CID 58124830) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate
PubChem CID58124830
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C17H23NO3S/c1-5-21-16(20)15(19)18(17(2,3)4)12-8-6-7-10-14-11-9-13-22-14/h9,11,13H,5-6,8,12H2,1-4H3
InChIKeyZJTBNMLQJLCAOU-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(Tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetic acid
CID 58124793
2-(Tert-butyl(2-(3-(thiophen-2-yl)prop-2-ynylthio)ethyl)amino)-2-oxoacetic acid
CID 58124809
Ethyl 2-(tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetate
CID 58124846
2-[Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
Ethyl 2-((2-(tert-butoxycarbonyl(3-(thiophen-2-yl)prop-2-ynyl)amino)ethyl)-(isopropyl)amino)-2-oxoacetate
CID 58124877
Ethyl 2-(tert-butyl(2-(3-(thiophen-2-yl)prop-2-ynylthio)ethyl)amino)-2-oxoacetate
CID 58124887
2-(Tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetic acid
CID 58124911
Ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate
CID 58124937
2-[Tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
CID 58124949
[Ethoxycarbonyl-(2-thiophen-2-yl-ethyl)-amino]acetic acid ethyl ester
CID 66934051
2-[Tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
CID 70791155
2,2-Dimethyl-3-(4-thiophen-2-ylbut-3-ynyl)-1,3-oxazolidine-4,5-dione
CID 70795504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate (CID 58124830) is ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate is CCOC(=O)C(=O)N(CCCC#Cc1cccs1)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate?
The InChIKey is ZJTBNMLQJLCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-5-21-16(20)15(19)18(17(2,3)4)12-8-6-7-10-14-11-9-13-22-14/h9,11,13H,5-6,8,12H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate?
ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate has a molecular weight of 321.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 58124830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).