ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate

C15H23NO4S — CID 58293770

IUPACethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(=O)OCC)C(CC)Cc1cccs1
InChIInChI=1S/C15H23NO4S/c1-4-12(10-13-8-7-9-21-13)16(15(18)20-6-3)11-14(17)19-5-2/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyIQYALNAHNGYSHV-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.09
Rot. Bonds8

About ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate

ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate (PubChem CID 58293770) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate
PubChem CID58293770
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(=O)OCC)C(CC)Cc1cccs1
InChIInChI=1S/C15H23NO4S/c1-4-12(10-13-8-7-9-21-13)16(15(18)20-6-3)11-14(17)19-5-2/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyIQYALNAHNGYSHV-UHFFFAOYSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate (CID 58293770) is ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate is CCOC(=O)CN(C(=O)OCC)C(CC)Cc1cccs1.
What is the InChIKey of ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate?
The InChIKey is IQYALNAHNGYSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-12(10-13-8-7-9-21-13)16(15(18)20-6-3)11-14(17)19-5-2/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate?
ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate has a molecular weight of 313.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate is sourced from PubChem (CID 58293770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).