methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate

C12H17BrN2O3S — CID 65473228

IUPACmethyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(CN(C)Cc1csc(Br)c1)NC(C)=O
InChIInChI=1S/C12H17BrN2O3S/c1-8(16)14-10(12(17)18-3)6-15(2)5-9-4-11(13)19-7-9/h4,7,10H,5-6H2,1-3H3,(H,14,16)
InChIKeyRDTMOASMEOATIX-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.62
Rot. Bonds6

About methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate

methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate (PubChem CID 65473228) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
PubChem CID65473228
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Namemethyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(CN(C)Cc1csc(Br)c1)NC(C)=O
InChIInChI=1S/C12H17BrN2O3S/c1-8(16)14-10(12(17)18-3)6-15(2)5-9-4-11(13)19-7-9/h4,7,10H,5-6H2,1-3H3,(H,14,16)
InChIKeyRDTMOASMEOATIX-UHFFFAOYSA-N
XLogP1.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-[(3-methoxyphenyl)methyl-methylamino]propanoate
CID 65475947
methyl 2-acetamido-3-[methyl(2-methylpropyl)amino]propanoate
CID 65444222
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
CID 112561425
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
2-amino-N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81089179
methyl 2-acetamido-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]propanoate
CID 65441858
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate (CID 65473228) is methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate is COC(=O)C(CN(C)Cc1csc(Br)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate?
The InChIKey is RDTMOASMEOATIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8(16)14-10(12(17)18-3)6-15(2)5-9-4-11(13)19-7-9/h4,7,10H,5-6H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate?
methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate has a molecular weight of 349.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 65473228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).