ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate

C15H21BrClNO2S — CID 102844857

IUPACethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-2-20-14(19)10-12(13-9-11(16)15(17)21-13)18-7-5-3-4-6-8-18/h9,12H,2-8,10H2,1H3
InChIKeyDOHYLHNBAGWUCF-UHFFFAOYSA-N
MW394.76 g/mol
LogP5.03
Rot. Bonds5

About ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate

ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate (PubChem CID 102844857) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
PubChem CID102844857
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Nameethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-2-20-14(19)10-12(13-9-11(16)15(17)21-13)18-7-5-3-4-6-8-18/h9,12H,2-8,10H2,1H3
InChIKeyDOHYLHNBAGWUCF-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.76
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844870
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-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate (CID 102844857) is ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate is CCOC(=O)CC(c1cc(Br)c(Cl)s1)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The InChIKey is DOHYLHNBAGWUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-2-20-14(19)10-12(13-9-11(16)15(17)21-13)18-7-5-3-4-6-8-18/h9,12H,2-8,10H2,1H3.
What are the key properties of ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate has a molecular weight of 394.76 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate is sourced from PubChem (CID 102844857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).