2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid

C12H9BrClNO2S — CID 114888267

IUPAC2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H9BrClNO2S/c13-8-2-1-3-9(11(8)12(16)17)15-6-7-4-5-10(14)18-7/h1-5,15H,6H2,(H,16,17)
InChIKeyNTTZCHNNVAPRLM-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.47
Rot. Bonds4

About 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid

2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid (PubChem CID 114888267) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
PubChem CID114888267
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Name2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H9BrClNO2S/c13-8-2-1-3-9(11(8)12(16)17)15-6-7-4-5-10(14)18-7/h1-5,15H,6H2,(H,16,17)
InChIKeyNTTZCHNNVAPRLM-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
CID 115542498
2-bromo-6-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106423289
N-[2-[(5-chlorothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 43743995
2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
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2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid (CID 114888267) is 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid is O=C(O)c1c(Br)cccc1NCc1ccc(Cl)s1.
What is the InChIKey of 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid?
The InChIKey is NTTZCHNNVAPRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c13-8-2-1-3-9(11(8)12(16)17)15-6-7-4-5-10(14)18-7/h1-5,15H,6H2,(H,16,17).
What are the key properties of 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid?
2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid has a molecular weight of 346.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114888267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).