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

C18H25NO4S — CID 58124937

IUPACethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCCOCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-5-23-17(21)16(20)19(18(2,3)4)11-8-13-22-12-6-9-15-10-7-14-24-15/h7,10,14H,5,8,11-13H2,1-4H3
InChIKeyKTPOZNWWCHRXKD-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.70
Rot. Bonds6

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

ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate (PubChem CID 58124937) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate
PubChem CID58124937
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nameethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCCOCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-5-23-17(21)16(20)19(18(2,3)4)11-8-13-22-12-6-9-15-10-7-14-24-15/h7,10,14H,5,8,11-13H2,1-4H3
InChIKeyKTPOZNWWCHRXKD-UHFFFAOYSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.70
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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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(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetate
CID 58124830
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
2-((2-(Tert-butoxycarbonyl(3-(thiophen-2-yl)prop-2-ynyl)amino)ethyl)(isopropyl)amino)-2-oxoacetic acid
CID 58124878
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
2-[Tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
CID 58124949
2,2-Dimethyl-3-(4-thiophen-2-ylbut-3-ynyl)-1,3-oxazolidine-4,5-dione
CID 70795504
Ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate
CID 70795674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate (CID 58124937) is ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(CCCOCC#Cc1cccs1)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate?
The InChIKey is KTPOZNWWCHRXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-5-23-17(21)16(20)19(18(2,3)4)11-8-13-22-12-6-9-15-10-7-14-24-15/h7,10,14H,5,8,11-13H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate?
ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate has a molecular weight of 351.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate is sourced from PubChem (CID 58124937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).