5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid

C13H12BrNO2S — CID 114895625

IUPAC5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1ccsc1)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-15(7-9-4-5-18-8-9)12-3-2-10(14)6-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyJXBDRPMNPVRQBC-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.85
Rot. Bonds4

About 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid

5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid (PubChem CID 114895625) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
PubChem CID114895625
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1ccsc1)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-15(7-9-4-5-18-8-9)12-3-2-10(14)6-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyJXBDRPMNPVRQBC-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 54934515
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
1-(5-bromo-2-methylphenyl)-2-thiophen-3-ylethanone
CID 65307868
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
5-[methyl(thiophen-3-ylmethyl)amino]pyridine-2-carboxylic acid
CID 115490786
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
CID 114895690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid (CID 114895625) is 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid is CN(Cc1ccsc1)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid?
The InChIKey is JXBDRPMNPVRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-15(7-9-4-5-18-8-9)12-3-2-10(14)6-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid?
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid has a molecular weight of 326.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 114895625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).