3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid

C13H11BrN2O3S — CID 107959464

IUPAC3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1csc(Br)c1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H11BrN2O3S/c1-16(12(17)8-5-11(14)20-6-8)10-3-2-7(13(18)19)4-9(10)15/h2-6H,15H2,1H3,(H,18,19)
InChIKeyOIEZKKHOYCAQAY-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.07
Rot. Bonds3

About 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid

3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid (PubChem CID 107959464) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid
PubChem CID107959464
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1csc(Br)c1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H11BrN2O3S/c1-16(12(17)8-5-11(14)20-6-8)10-3-2-7(13(18)19)4-9(10)15/h2-6H,15H2,1H3,(H,18,19)
InChIKeyOIEZKKHOYCAQAY-UHFFFAOYSA-N
XLogP3.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(3-chlorothiophene-2-carbonyl)-methylamino]benzoic acid
CID 80645222
3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
CID 63117055
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid
CID 64949272
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[(2-methoxy-2-methylpropanoyl)-methylamino]benzoic acid
CID 103017875
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851
3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
CID 63688590

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid (CID 107959464) is 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid is CN(C(=O)c1csc(Br)c1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid?
The InChIKey is OIEZKKHOYCAQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-16(12(17)8-5-11(14)20-6-8)10-3-2-7(13(18)19)4-9(10)15/h2-6H,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid?
3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 107959464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).