[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C12H13Br2NO5S2 — CID 3999826

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(Br)c(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13Br2NO5S2/c1-15(7-2-3-22(18,19)6-7)10(16)5-20-12(17)9-4-8(13)11(14)21-9/h4,7H,2-3,5-6H2,1H3
InChIKeyXUMCBQXCAPVANQ-UHFFFAOYSA-N
MW475.18 g/mol
LogP2.08
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 3999826) has the molecular formula C12H13Br2NO5S2 and a molecular weight of 475.18 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID3999826
Molecular FormulaC12H13Br2NO5S2
Molecular Weight475.18 g/mol
Exact Mass472.86
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(Br)c(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13Br2NO5S2/c1-15(7-2-3-22(18,19)6-7)10(16)5-20-12(17)9-4-8(13)11(14)21-9/h4,7H,2-3,5-6H2,1H3
InChIKeyXUMCBQXCAPVANQ-UHFFFAOYSA-N
XLogP2.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 3999826) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CN(C(=O)COC(=O)c1cc(Br)c(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is XUMCBQXCAPVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO5S2/c1-15(7-2-3-22(18,19)6-7)10(16)5-20-12(17)9-4-8(13)11(14)21-9/h4,7H,2-3,5-6H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 475.18 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 3999826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).