4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid

C12H18BrNO3S — CID 55147482

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid
SMILESCCOC(CCN(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H18BrNO3S/c1-3-17-11(12(15)16)4-5-14(2)7-10-6-9(13)8-18-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDOYCVQWSZODCFK-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.82
Rot. Bonds8

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid

4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid (PubChem CID 55147482) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid
PubChem CID55147482
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid
SMILESCCOC(CCN(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H18BrNO3S/c1-3-17-11(12(15)16)4-5-14(2)7-10-6-9(13)8-18-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDOYCVQWSZODCFK-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
2-Ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 55145753
2-Ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 55148062
Ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
CID 55149050
Methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
CID 55208008
2-[1-[(5-Bromothiophen-2-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 55251659
1-[(4-Bromothiophen-2-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 60776655
2-[2-[(4-Bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid
CID 61327297
4-[(4-Bromothiophen-2-yl)methyl-methylamino]butanoic acid
CID 61568854
Methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
CID 61568954
3-[(4-Bromothiophen-2-yl)methyl-methylamino]butanoic acid
CID 61568955
Ethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
CID 61715410

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid (CID 55147482) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid is CCOC(CCN(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid?
The InChIKey is DOYCVQWSZODCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-3-17-11(12(15)16)4-5-14(2)7-10-6-9(13)8-18-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid has a molecular weight of 336.25 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-ethoxybutanoic acid is sourced from PubChem (CID 55147482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).