ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate

C14H19BrClNO2S — CID 102844870

IUPACethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCC1
InChIInChI=1S/C14H19BrClNO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3
InChIKeyDJHMGUPNPSOTQS-UHFFFAOYSA-N
MW380.74 g/mol
LogP4.64
Rot. Bonds5

About ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate

ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate (PubChem CID 102844870) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
PubChem CID102844870
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Nameethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCC1
InChIInChI=1S/C14H19BrClNO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3
InChIKeyDJHMGUPNPSOTQS-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102844857
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844868
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64528994
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 102839158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate (CID 102844870) is ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate is CCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCC1.
What is the InChIKey of ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The InChIKey is DJHMGUPNPSOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3.
What are the key properties of ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate?
ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate has a molecular weight of 380.74 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate is sourced from PubChem (CID 102844870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).