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

C15H16BrNO2S — CID 107281803

IUPAC2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-8-6-13(10(3)20-8)9(2)17-11-4-5-12(15(18)19)14(16)7-11/h4-7,9,17H,1-3H3,(H,18,19)
InChIKeyWDJMODNNYQWBQB-UHFFFAOYSA-N
MW354.27 g/mol
LogP5.00
Rot. Bonds4

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

2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid (PubChem CID 107281803) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
PubChem CID107281803
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-8-6-13(10(3)20-8)9(2)17-11-4-5-12(15(18)19)14(16)7-11/h4-7,9,17H,1-3H3,(H,18,19)
InChIKeyWDJMODNNYQWBQB-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

2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 107277529
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
2-bromo-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 107282266
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 107282164
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81233505
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methoxyphenol
CID 43743593
4-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-fluoroaniline
CID 43721303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid (CID 107281803) is 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2)c(C)s1.
What is the InChIKey of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
The InChIKey is WDJMODNNYQWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-8-6-13(10(3)20-8)9(2)17-11-4-5-12(15(18)19)14(16)7-11/h4-7,9,17H,1-3H3,(H,18,19).
What are the key properties of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid?
2-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 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 107281803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).