5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid

C13H12BrNO2S — CID 114895904

IUPAC5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
SMILESCc1cscc1CNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8-6-18-7-9(8)5-15-12-3-2-10(14)4-11(12)13(16)17/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyPRSLKVQSKKWUGI-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.13
Rot. Bonds4

About 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid

5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid (PubChem CID 114895904) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
PubChem CID114895904
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
SMILESCc1cscc1CNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8-6-18-7-9(8)5-15-12-3-2-10(14)4-11(12)13(16)17/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyPRSLKVQSKKWUGI-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
6-methyl-4-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244511
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
CID 58989767
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
5-bromo-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106423276

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid (CID 114895904) is 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid is Cc1cscc1CNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid?
The InChIKey is PRSLKVQSKKWUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-6-18-7-9(8)5-15-12-3-2-10(14)4-11(12)13(16)17/h2-4,6-7,15H,5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid?
5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid has a molecular weight of 326.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 114895904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).