2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone

C11H15BrN2OS — CID 82308497

IUPAC2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1cc(Br)cs1)N1CCCNCC1
InChIInChI=1S/C11H15BrN2OS/c12-9-6-10(16-8-9)7-11(15)14-4-1-2-13-3-5-14/h6,8,13H,1-5,7H2
InChIKeyMZSJJDZVRNVQJT-UHFFFAOYSA-N
MW303.22 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone

2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 82308497) has the molecular formula C11H15BrN2OS and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID82308497
Molecular FormulaC11H15BrN2OS
Molecular Weight303.22 g/mol
Exact Mass302.01
IUPAC Name2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1cc(Br)cs1)N1CCCNCC1
InChIInChI=1S/C11H15BrN2OS/c12-9-6-10(16-8-9)7-11(15)14-4-1-2-13-3-5-14/h6,8,13H,1-5,7H2
InChIKeyMZSJJDZVRNVQJT-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone (CID 82308497) is 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone is O=C(Cc1cc(Br)cs1)N1CCCNCC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is MZSJJDZVRNVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c12-9-6-10(16-8-9)7-11(15)14-4-1-2-13-3-5-14/h6,8,13H,1-5,7H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone?
2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 303.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 82308497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).