ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate

C11H16BrNO2S — CID 55149050

IUPACethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-3-15-11(14)4-5-13(2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3
InChIKeyYLXVHAAVECATRK-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate

ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate (PubChem CID 55149050) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
PubChem CID55149050
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Nameethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-3-15-11(14)4-5-13(2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3
InChIKeyYLXVHAAVECATRK-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate (CID 55149050) is ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1cc(Br)cs1.
What is the InChIKey of ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The InChIKey is YLXVHAAVECATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-15-11(14)4-5-13(2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate has a molecular weight of 306.23 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 55149050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).