[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C12H15Br2NO3S — CID 2123960

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO3S/c1-7(2)3-4-15-10(16)6-18-12(17)9-5-8(13)11(14)19-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyAATDKNJSHYWZKY-UHFFFAOYSA-N
MW413.13 g/mol
LogP3.59
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 2123960) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID2123960
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO3S/c1-7(2)3-4-15-10(16)6-18-12(17)9-5-8(13)11(14)19-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyAATDKNJSHYWZKY-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 2123960) is [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is AATDKNJSHYWZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-7(2)3-4-15-10(16)6-18-12(17)9-5-8(13)11(14)19-9/h5,7H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 413.13 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2123960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).