3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid

C15H16BrNO2S — CID 82801714

IUPAC3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)cc2Br)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-8-6-12(10(3)20-8)9(2)17-14-5-4-11(15(18)19)7-13(14)16/h4-7,9,17H,1-3H3,(H,18,19)
InChIKeyFERBHHMBIJUUAT-UHFFFAOYSA-N
MW354.27 g/mol
LogP5.00
Rot. Bonds4

About 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid (PubChem CID 82801714) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
PubChem CID82801714
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)cc2Br)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-8-6-12(10(3)20-8)9(2)17-14-5-4-11(15(18)19)7-13(14)16/h4-7,9,17H,1-3H3,(H,18,19)
InChIKeyFERBHHMBIJUUAT-UHFFFAOYSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 107281803
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
CID 82777558

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid (CID 82801714) is 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccc(C(=O)O)cc2Br)c(C)s1.
What is the InChIKey of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The InChIKey is FERBHHMBIJUUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-8-6-12(10(3)20-8)9(2)17-14-5-4-11(15(18)19)7-13(14)16/h4-7,9,17H,1-3H3,(H,18,19).
What are the key properties of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid has a molecular weight of 354.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 82801714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).