2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone

C13H18BrNOS — CID 116568661

IUPAC2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
SMILESCCC1(C(=O)Cc2sccc2Br)CCCNC1
InChIInChI=1S/C13H18BrNOS/c1-2-13(5-3-6-15-9-13)12(16)8-11-10(14)4-7-17-11/h4,7,15H,2-3,5-6,8-9H2,1H3
InChIKeyAFCOCFOCAXMAAS-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.40
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone (PubChem CID 116568661) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
PubChem CID116568661
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
SMILESCCC1(C(=O)Cc2sccc2Br)CCCNC1
InChIInChI=1S/C13H18BrNOS/c1-2-13(5-3-6-15-9-13)12(16)8-11-10(14)4-7-17-11/h4,7,15H,2-3,5-6,8-9H2,1H3
InChIKeyAFCOCFOCAXMAAS-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylpiperidin-3-yl)-2-thiophen-3-ylethanone
CID 116568659
2-(3-bromothiophen-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580567
2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982360
2-(3-bromo-4-fluorophenyl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568586
2-(5-bromo-2-pyridinyl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568711
2-(3-bromothiophen-2-yl)-1-[1-(diethylamino)cyclopentyl]ethanone
CID 79070320
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750399
(2-bromophenyl)methyl 3-ethylpiperidine-3-carboxylate
CID 82824680
(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone
CID 116568008
1-(3-ethylpyrrolidin-3-yl)-2-thiophen-3-ylethanone
CID 116570374

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone (CID 116568661) is 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone is CCC1(C(=O)Cc2sccc2Br)CCCNC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone?
The InChIKey is AFCOCFOCAXMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-2-13(5-3-6-15-9-13)12(16)8-11-10(14)4-7-17-11/h4,7,15H,2-3,5-6,8-9H2,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone is sourced from PubChem (CID 116568661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).