3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid

C10H15BrN2O2S — CID 116914048

IUPAC3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(c1ccc(Br)s1)N(C)C
InChIInChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)9(13(2)3)6-4-5-7(11)16-6/h4-5,8-9,12H,1-3H3,(H,14,15)
InChIKeyDYUBLICMKVANPJ-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.79
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid

3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid (PubChem CID 116914048) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid
PubChem CID116914048
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(c1ccc(Br)s1)N(C)C
InChIInChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)9(13(2)3)6-4-5-7(11)16-6/h4-5,8-9,12H,1-3H3,(H,14,15)
InChIKeyDYUBLICMKVANPJ-UHFFFAOYSA-N
XLogP1.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-2-hydroxyacetic acid
CID 61345849
4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid
CID 116953930
1-(5-bromothiophen-2-yl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913500
2-amino-2-(5-bromothiophen-2-yl)-N',N'-dimethylacetohydrazide
CID 116849789
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
2-[(5-bromothiophen-2-yl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953803
1-(5-bromothiophen-2-yl)-1-(methylamino)propan-2-ol
CID 116859412
2-(5-bromothiophen-2-yl)pentanoic acid
CID 82091087
4-[(5-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220620
2-(5-bromothiophen-2-yl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 63702744
2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
CID 62398841
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid (CID 116914048) is 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid is CNC(C(=O)O)C(c1ccc(Br)s1)N(C)C.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid?
The InChIKey is DYUBLICMKVANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)9(13(2)3)6-4-5-7(11)16-6/h4-5,8-9,12H,1-3H3,(H,14,15).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid?
3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid has a molecular weight of 307.21 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116914048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).