ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate

C12H13Br2NO3S — CID 78978746

IUPACethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c1-3-5-15(7-10(16)18-4-2)12(17)9-6-8(13)11(14)19-9/h3,6H,1,4-5,7H2,2H3
InChIKeyHJRNAQYUSVEVLZ-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate

ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate (PubChem CID 78978746) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate
PubChem CID78978746
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Nameethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c1-3-5-15(7-10(16)18-4-2)12(17)9-6-8(13)11(14)19-9/h3,6H,1,4-5,7H2,2H3
InChIKeyHJRNAQYUSVEVLZ-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate (CID 78978746) is ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate?
The InChIKey is HJRNAQYUSVEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-3-5-15(7-10(16)18-4-2)12(17)9-6-8(13)11(14)19-9/h3,6H,1,4-5,7H2,2H3.
What are the key properties of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate?
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate has a molecular weight of 411.12 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 78978746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).