ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate

C13H20BrNO2S — CID 64540954

IUPACethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Br)s1)N(CC)CC
InChIInChI=1S/C13H20BrNO2S/c1-4-15(5-2)10(9-13(16)17-6-3)11-7-8-12(14)18-11/h7-8,10H,4-6,9H2,1-3H3
InChIKeyLBRKJYZTIGPERD-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate

ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate (PubChem CID 64540954) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
PubChem CID64540954
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Nameethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Br)s1)N(CC)CC
InChIInChI=1S/C13H20BrNO2S/c1-4-15(5-2)10(9-13(16)17-6-3)11-7-8-12(14)18-11/h7-8,10H,4-6,9H2,1-3H3
InChIKeyLBRKJYZTIGPERD-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
ethyl 3-(2,3-dichlorophenyl)-3-(diethylamino)propanoate
CID 64542042
ethyl 3-(diethylamino)-3-(3-ethylimidazol-4-yl)propanoate
CID 66133938
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate
CID 165488630
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072
1-(5-bromothiophen-2-yl)-1-ethoxypentan-2-one
CID 83226219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate?
The IUPAC name of ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate (CID 64540954) is ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate.
What is the SMILES notation for ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate?
The canonical SMILES for ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate is CCOC(=O)CC(c1ccc(Br)s1)N(CC)CC.
What is the InChIKey of ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate?
The InChIKey is LBRKJYZTIGPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-4-15(5-2)10(9-13(16)17-6-3)11-7-8-12(14)18-11/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate?
ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate has a molecular weight of 334.28 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate is sourced from PubChem (CID 64540954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).