methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate

C12H17BrN2O2S — CID 116860484

IUPACmethyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Br)s1)N1CCN(C)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-5-7-15(8-6-14)11(12(16)17-2)9-3-4-10(13)18-9/h3-4,11H,5-8H2,1-2H3
InChIKeyYORDROMECAUUTK-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate

methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate (PubChem CID 116860484) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
PubChem CID116860484
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Namemethyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Br)s1)N1CCN(C)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-5-7-15(8-6-14)11(12(16)17-2)9-3-4-10(13)18-9/h3-4,11H,5-8H2,1-2H3
InChIKeyYORDROMECAUUTK-UHFFFAOYSA-N
XLogP1.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
CID 116860487
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate
CID 86640017
methyl 2-(5-ethylthiophen-2-yl)-2-piperazin-1-ylacetate
CID 62347366
methyl 2-piperazin-1-yl-2-thiophen-2-ylacetate
CID 61347523
1-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82308543
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55508704
(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
CID 26966803
methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
CID 82490118
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 115381023
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate (CID 116860484) is methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate is COC(=O)C(c1ccc(Br)s1)N1CCN(C)CC1.
What is the InChIKey of methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is YORDROMECAUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-14-5-7-15(8-6-14)11(12(16)17-2)9-3-4-10(13)18-9/h3-4,11H,5-8H2,1-2H3.
What are the key properties of methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 333.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 116860484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).