2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

C12H15Br2NOS — CID 43227259

IUPAC2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C12H15Br2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2
InChIKeyFTIDJYSMDMKIGH-UHFFFAOYSA-N
MW381.13 g/mol
LogP4.33
Rot. Bonds3

About 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 43227259) has the molecular formula C12H15Br2NOS and a molecular weight of 381.13 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID43227259
Molecular FormulaC12H15Br2NOS
Molecular Weight381.13 g/mol
Exact Mass378.92
IUPAC Name2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C12H15Br2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2
InChIKeyFTIDJYSMDMKIGH-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-Dibromothiophen-3-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010173
1-(2,5-Dibromothiophen-3-yl)-2-[ethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010356
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
CID 55010458
1-(2,5-Dibromothiophen-3-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010656
1-(2,5-Dibromothiophen-3-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892162
1-(2,5-Dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 62967366
1-(2,5-Dibromothiophen-3-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65536725
1-(2,5-Dibromothiophen-3-yl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethanone
CID 65538446
1-(2,5-Dibromothiophen-3-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65538639
1-(2,5-Dibromothiophen-3-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethanone
CID 107481233
1-(2,5-Dibromothiophen-3-yl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 113964580
1-(2,5-Dibromothiophen-3-yl)-2-[2,2-difluoroethyl(methyl)amino]ethanone
CID 116315954

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 43227259) is 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(CN1CCCCCC1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is FTIDJYSMDMKIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2.
What are the key properties of 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 381.13 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 43227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).