[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C15H17Br2NO3S — CID 2404009

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1
InChIInChI=1S/C15H17Br2NO3S/c16-11-8-12(22-14(11)17)15(20)21-9-13(19)18-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,18,19)
InChIKeyQGESOOLDCQTRQB-UHFFFAOYSA-N
MW451.18 g/mol
LogP4.44
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 2404009) has the molecular formula C15H17Br2NO3S and a molecular weight of 451.18 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID2404009
Molecular FormulaC15H17Br2NO3S
Molecular Weight451.18 g/mol
Exact Mass448.93
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1
InChIInChI=1S/C15H17Br2NO3S/c16-11-8-12(22-14(11)17)15(20)21-9-13(19)18-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,18,19)
InChIKeyQGESOOLDCQTRQB-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.18
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 2404009) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is O=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is QGESOOLDCQTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO3S/c16-11-8-12(22-14(11)17)15(20)21-9-13(19)18-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,18,19).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 451.18 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2404009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).