ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate

C11H13Br2NO3S — CID 156517209

IUPACethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1sc(Br)c(Br)c1C
InChIInChI=1S/C11H13Br2NO3S/c1-4-17-7(15)5-14(3)11(16)9-6(2)8(12)10(13)18-9/h4-5H2,1-3H3
InChIKeyKJCJJZRAWVBTDD-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate

ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate (PubChem CID 156517209) has the molecular formula C11H13Br2NO3S and a molecular weight of 399.10 g/mol. Its IUPAC name is ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate
PubChem CID156517209
Molecular FormulaC11H13Br2NO3S
Molecular Weight399.10 g/mol
Exact Mass396.90
IUPAC Nameethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1sc(Br)c(Br)c1C
InChIInChI=1S/C11H13Br2NO3S/c1-4-17-7(15)5-14(3)11(16)9-6(2)8(12)10(13)18-9/h4-5H2,1-3H3
InChIKeyKJCJJZRAWVBTDD-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate (CID 156517209) is ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1sc(Br)c(Br)c1C.
What is the InChIKey of ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate?
The InChIKey is KJCJJZRAWVBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3S/c1-4-17-7(15)5-14(3)11(16)9-6(2)8(12)10(13)18-9/h4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate?
ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate has a molecular weight of 399.10 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)-methylamino]acetate is sourced from PubChem (CID 156517209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).