2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid

C11H15BrN2O2S — CID 115381023

IUPAC2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O2S/c1-13-3-5-14(6-4-13)9(11(15)16)10-8(12)2-7-17-10/h2,7,9H,3-6H2,1H3,(H,15,16)
InChIKeyWBDJXBBKXZVAED-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.88
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid

2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 115381023) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID115381023
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O2S/c1-13-3-5-14(6-4-13)9(11(15)16)10-8(12)2-7-17-10/h2,7,9H,3-6H2,1H3,(H,15,16)
InChIKeyWBDJXBBKXZVAED-UHFFFAOYSA-N
XLogP1.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
CID 115380278
2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570496
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662
2-(3-bromothiophen-2-yl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanamine
CID 115380421
2-[acetyl(methyl)amino]-2-(3-bromothiophen-2-yl)acetic acid
CID 115380681
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
methyl 2-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
CID 116860484
methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
CID 116860487
2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 136552232
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392585

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 115381023) is 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid is CN1CCN(C(C(=O)O)c2sccc2Br)CC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is WBDJXBBKXZVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-13-3-5-14(6-4-13)9(11(15)16)10-8(12)2-7-17-10/h2,7,9H,3-6H2,1H3,(H,15,16).
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 319.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 115381023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).