4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid

C12H18BrNO2S — CID 116908210

IUPAC4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
SMILESCN(C)C(c1cc(Br)cs1)C(C)(C)CC(=O)O
InChIInChI=1S/C12H18BrNO2S/c1-12(2,6-10(15)16)11(14(3)4)9-5-8(13)7-17-9/h5,7,11H,6H2,1-4H3,(H,15,16)
InChIKeyBSBFKVWLJHHSKX-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.61
Rot. Bonds5

About 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid

4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid (PubChem CID 116908210) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
PubChem CID116908210
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
SMILESCN(C)C(c1cc(Br)cs1)C(C)(C)CC(=O)O
InChIInChI=1S/C12H18BrNO2S/c1-12(2,6-10(15)16)11(14(3)4)9-5-8(13)7-17-9/h5,7,11H,6H2,1-4H3,(H,15,16)
InChIKeyBSBFKVWLJHHSKX-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)-N,N,2,2-tetramethylbutane-1,4-diamine
CID 116905682
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910433
2-(4-bromothiophen-2-yl)-2-(dimethylamino)ethanol
CID 116857267
ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263
1-(4-bromothiophen-2-yl)-1-N,1-N,4-trimethylpentane-1,4-diamine
CID 116905818
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953738
[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol
CID 116912982
3-amino-3-(4-bromothiophen-2-yl)-N-methylpropanehydrazide
CID 116849246
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
(2S)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(3-ethoxypropyl)acetamide
CID 125419034
2-(4-bromothiophen-2-yl)-N-tert-butyl-2-chloroacetamide
CID 62224603

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid (CID 116908210) is 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid is CN(C)C(c1cc(Br)cs1)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid?
The InChIKey is BSBFKVWLJHHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,6-10(15)16)11(14(3)4)9-5-8(13)7-17-9/h5,7,11H,6H2,1-4H3,(H,15,16).
What are the key properties of 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid?
4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116908210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).