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

C12H17BrN2O2S — CID 116860487

IUPACmethyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
SMILESCOC(=O)C(c1cc(Br)cs1)N1CCN(C)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-3-5-15(6-4-14)11(12(16)17-2)10-7-9(13)8-18-10/h7-8,11H,3-6H2,1-2H3
InChIKeyHMMQEVIDOJSLDR-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.97
Rot. Bonds3

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

methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate (PubChem CID 116860487) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
PubChem CID116860487
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Namemethyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
SMILESCOC(=O)C(c1cc(Br)cs1)N1CCN(C)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-3-5-15(6-4-14)11(12(16)17-2)10-7-9(13)8-18-10/h7-8,11H,3-6H2,1-2H3
InChIKeyHMMQEVIDOJSLDR-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-(4-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-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
CID 116860484
methyl 2-piperazin-1-yl-2-thiophen-2-ylacetate
CID 61347523
2-(4-bromothiophen-2-yl)-2-morpholin-4-ylacetic acid
CID 54595982
(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide
CID 125419036
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
CID 116946092
methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 61345410
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
amino 2-(4-bromothiophen-2-yl)propanoate
CID 90857194
2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 115381023
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
methyl 2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-thiophen-3-ylacetate
CID 119036739
2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol
CID 116825237

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate (CID 116860487) is methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate is COC(=O)C(c1cc(Br)cs1)N1CCN(C)CC1.
What is the InChIKey of methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is HMMQEVIDOJSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-14-3-5-15(6-4-14)11(12(16)17-2)10-7-9(13)8-18-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate?
methyl 2-(4-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-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 116860487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).