3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid

C10H14BrNO2S — CID 102845049

IUPAC3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCc1sc(CN(C)CCC(=O)O)cc1Br
InChIInChI=1S/C10H14BrNO2S/c1-7-9(11)5-8(15-7)6-12(2)4-3-10(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyMPWCWOQNYPJGLQ-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.73
Rot. Bonds5

About 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid

3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid (PubChem CID 102845049) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
PubChem CID102845049
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCc1sc(CN(C)CCC(=O)O)cc1Br
InChIInChI=1S/C10H14BrNO2S/c1-7-9(11)5-8(15-7)6-12(2)4-3-10(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyMPWCWOQNYPJGLQ-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
CID 102844982
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
CID 102844923
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
CID 102845004
2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid
CID 102828899
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
CID 102841283
3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
CID 122037367
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-methylacetamide
CID 102831548
3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 102845006

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid (CID 102845049) is 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid is Cc1sc(CN(C)CCC(=O)O)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is MPWCWOQNYPJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-7-9(11)5-8(15-7)6-12(2)4-3-10(13)14/h5H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid?
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 292.20 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 102845049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).