3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid

C13H11BrClNO2S — CID 102833297

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClNO2S/c1-7-2-3-8(13(17)18)4-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyNCKUXOCEBFIBAL-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.78
Rot. Bonds4

About 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid (PubChem CID 102833297) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
PubChem CID102833297
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClNO2S/c1-7-2-3-8(13(17)18)4-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyNCKUXOCEBFIBAL-UHFFFAOYSA-N
XLogP4.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
CID 102831933
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,3-dimethylbenzamide
CID 102833731
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
3-[(5-bromothiophen-2-yl)methylamino]-N,4-dimethylbenzamide
CID 43726901
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 102833523
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid (CID 102833297) is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid?
The InChIKey is NCKUXOCEBFIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-7-2-3-8(13(17)18)4-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid?
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid has a molecular weight of 360.66 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 102833297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).