ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate

C15H24BrNO4S — CID 143786342

IUPACethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate
SMILESCC.CCOC(=O)CN(CCc1ccc(Br)s1)C(=O)OCC
InChIInChI=1S/C13H18BrNO4S.C2H6/c1-3-18-12(16)9-15(13(17)19-4-2)8-7-10-5-6-11(14)20-10;1-2/h5-6H,3-4,7-9H2,1-2H3;1-2H3
InChIKeyPJVSPBCHRFJGRC-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.10
Rot. Bonds7

About ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate

ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate (PubChem CID 143786342) has the molecular formula C15H24BrNO4S and a molecular weight of 394.33 g/mol. Its IUPAC name is ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate
PubChem CID143786342
Molecular FormulaC15H24BrNO4S
Molecular Weight394.33 g/mol
Exact Mass393.06
IUPAC Nameethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate
SMILESCC.CCOC(=O)CN(CCc1ccc(Br)s1)C(=O)OCC
InChIInChI=1S/C13H18BrNO4S.C2H6/c1-3-18-12(16)9-15(13(17)19-4-2)8-7-10-5-6-11(14)20-10;1-2/h5-6H,3-4,7-9H2,1-2H3;1-2H3
InChIKeyPJVSPBCHRFJGRC-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-cyclopropylamino]acetate
CID 61410554
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140158
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 106037128
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-N,2-dimethylpropanamide
CID 115152784
ethyl 2-[(5-ethylthiophene-2-carbonyl)-propylamino]acetate
CID 54898816
ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
CID 106047987
methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
CID 115233515
2-[ethoxycarbonyl(2-thiophen-3-ylethyl)amino]acetic acid
CID 59302546
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-N,2,2-trimethylpropanamide
CID 115154760
ethyl 2-[(2-bromofuran-3-carbonyl)-propylamino]acetate
CID 106853797
2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
CID 111039489

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate?
The IUPAC name of ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate (CID 143786342) is ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate.
What is the SMILES notation for ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate?
The canonical SMILES for ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate is CC.CCOC(=O)CN(CCc1ccc(Br)s1)C(=O)OCC.
What is the InChIKey of ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate?
The InChIKey is PJVSPBCHRFJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S.C2H6/c1-3-18-12(16)9-15(13(17)19-4-2)8-7-10-5-6-11(14)20-10;1-2/h5-6H,3-4,7-9H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate?
ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate has a molecular weight of 394.33 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-(5-bromothiophen-2-yl)ethyl-ethoxycarbonylamino]acetate is sourced from PubChem (CID 143786342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).