5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide

C16H17BrN2O3S — CID 177147167

IUPAC5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C16H17BrN2O3S/c1-9(3-5-12(20)15(21)18-2)19-16(22)14-8-10-7-11(17)4-6-13(10)23-14/h4,6-9H,3,5H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyCYYLMMXSECDPOJ-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.88
Rot. Bonds6

About 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide

5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 177147167) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID177147167
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C16H17BrN2O3S/c1-9(3-5-12(20)15(21)18-2)19-16(22)14-8-10-7-11(17)4-6-13(10)23-14/h4,6-9H,3,5H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyCYYLMMXSECDPOJ-UHFFFAOYSA-N
XLogP2.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide (CID 177147167) is 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide is CNC(=O)C(=O)CCC(C)NC(=O)c1cc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CYYLMMXSECDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-9(3-5-12(20)15(21)18-2)19-16(22)14-8-10-7-11(17)4-6-13(10)23-14/h4,6-9H,3,5H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide?
5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177147167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).