3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid

C13H12BrNO3S — CID 63742453

IUPAC3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1csc(Br)c1
InChIInChI=1S/C13H12BrNO3S/c1-18-11-3-2-9(13(16)17)5-10(11)15-6-8-4-12(14)19-7-8/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyOVRANEGXCOPWKJ-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.83
Rot. Bonds5

About 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid

3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid (PubChem CID 63742453) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
PubChem CID63742453
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1csc(Br)c1
InChIInChI=1S/C13H12BrNO3S/c1-18-11-3-2-9(13(16)17)5-10(11)15-6-8-4-12(14)19-7-8/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyOVRANEGXCOPWKJ-UHFFFAOYSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681233
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-methoxyaniline
CID 61059947
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
CID 17058751
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid
CID 167965573
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid (CID 63742453) is 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid?
The InChIKey is OVRANEGXCOPWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-18-11-3-2-9(13(16)17)5-10(11)15-6-8-4-12(14)19-7-8/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid?
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid has a molecular weight of 342.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63742453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).