6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one

C14H20Br2N2OS — CID 102844711

IUPAC6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one
SMILESCC(C)(C)N1C(=O)CCCC(N)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2N2OS/c1-14(2,3)18-11(19)6-4-5-9(17)12(18)10-7-8(15)13(16)20-10/h7,9,12H,4-6,17H2,1-3H3
InChIKeyRBYGRRYXUWRKGK-UHFFFAOYSA-N
MW424.20 g/mol
LogP4.45
Rot. Bonds1

About 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one

6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one (PubChem CID 102844711) has the molecular formula C14H20Br2N2OS and a molecular weight of 424.20 g/mol. Its IUPAC name is 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one.

Molecular Properties

Compound Name6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one
PubChem CID102844711
Molecular FormulaC14H20Br2N2OS
Molecular Weight424.20 g/mol
Exact Mass421.97
IUPAC Name6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one
SMILESCC(C)(C)N1C(=O)CCCC(N)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2N2OS/c1-14(2,3)18-11(19)6-4-5-9(17)12(18)10-7-8(15)13(16)20-10/h7,9,12H,4-6,17H2,1-3H3
InChIKeyRBYGRRYXUWRKGK-UHFFFAOYSA-N
XLogP4.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one?
The IUPAC name of 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one (CID 102844711) is 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one.
What is the SMILES notation for 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one?
The canonical SMILES for 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one is CC(C)(C)N1C(=O)CCCC(N)C1c1cc(Br)c(Br)s1.
What is the InChIKey of 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one?
The InChIKey is RBYGRRYXUWRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2OS/c1-14(2,3)18-11(19)6-4-5-9(17)12(18)10-7-8(15)13(16)20-10/h7,9,12H,4-6,17H2,1-3H3.
What are the key properties of 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one?
6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one has a molecular weight of 424.20 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one is sourced from PubChem (CID 102844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).