2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone

C15H22BrNOS — CID 79074487

IUPAC2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C15H22BrNOS/c1-17(2)15(7-5-3-4-6-8-15)14(18)10-13-9-12(16)11-19-13/h9,11H,3-8,10H2,1-2H3
InChIKeyNPZRVWWHZFRZEJ-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.28
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone

2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone (PubChem CID 79074487) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
PubChem CID79074487
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C15H22BrNOS/c1-17(2)15(7-5-3-4-6-8-15)14(18)10-13-9-12(16)11-19-13/h9,11H,3-8,10H2,1-2H3
InChIKeyNPZRVWWHZFRZEJ-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79074745
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116706997
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982280
1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978
2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976816
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066491
2-(5-bromo-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067763
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
1-(4-amino-3-methyloxolan-3-yl)-2-(4-bromothiophen-2-yl)ethanone
CID 116563194
2-(4-bromothiophen-2-yl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]acetamide
CID 115272124
2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
CID 65399690

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone (CID 79074487) is 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone is CN(C)C1(C(=O)Cc2cc(Br)cs2)CCCCCC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The InChIKey is NPZRVWWHZFRZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-17(2)15(7-5-3-4-6-8-15)14(18)10-13-9-12(16)11-19-13/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone has a molecular weight of 344.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone is sourced from PubChem (CID 79074487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).