[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C13H15Br2NO5S — CID 4311334

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NO5S/c1-2-20-11(18)4-3-5-16-10(17)7-21-13(19)9-6-8(14)12(15)22-9/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyYHADOAWMSKFOHH-UHFFFAOYSA-N
MW457.14 g/mol
LogP2.89
Rot. Bonds8

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 4311334) has the molecular formula C13H15Br2NO5S and a molecular weight of 457.14 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID4311334
Molecular FormulaC13H15Br2NO5S
Molecular Weight457.14 g/mol
Exact Mass454.90
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NO5S/c1-2-20-11(18)4-3-5-16-10(17)7-21-13(19)9-6-8(14)12(15)22-9/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyYHADOAWMSKFOHH-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.14
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 4311334) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is YHADOAWMSKFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO5S/c1-2-20-11(18)4-3-5-16-10(17)7-21-13(19)9-6-8(14)12(15)22-9/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 457.14 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 4311334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).