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

C12H18BrNO3S — CID 82770167

IUPACethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO3S/c1-3-17-12(16)5-10(15)6-14(2)7-11-4-9(13)8-18-11/h4,8,10,15H,3,5-7H2,1-2H3
InChIKeyQUERNTKNPDEOKA-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.26
Rot. Bonds7

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

ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate (PubChem CID 82770167) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate
PubChem CID82770167
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Nameethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO3S/c1-3-17-12(16)5-10(15)6-14(2)7-11-4-9(13)8-18-11/h4,8,10,15H,3,5-7H2,1-2H3
InChIKeyQUERNTKNPDEOKA-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate (CID 82770167) is ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The InChIKey is QUERNTKNPDEOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-3-17-12(16)5-10(15)6-14(2)7-11-4-9(13)8-18-11/h4,8,10,15H,3,5-7H2,1-2H3.
What are the key properties of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate?
ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate has a molecular weight of 336.25 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 82770167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).