5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid

C15H15BrN2O3S — CID 23108103

IUPAC5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
SMILESCN(C)Cc1cccc(C(=O)Nc2sc(Br)cc2C(=O)O)c1
InChIInChI=1S/C15H15BrN2O3S/c1-18(2)8-9-4-3-5-10(6-9)13(19)17-14-11(15(20)21)7-12(16)22-14/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVHPSFAQLYZFFTM-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.52
Rot. Bonds5

About 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid

5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 23108103) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID23108103
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
SMILESCN(C)Cc1cccc(C(=O)Nc2sc(Br)cc2C(=O)O)c1
InChIInChI=1S/C15H15BrN2O3S/c1-18(2)8-9-4-3-5-10(6-9)13(19)17-14-11(15(20)21)7-12(16)22-14/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVHPSFAQLYZFFTM-UHFFFAOYSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
CID 43357483
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
N-(2-amino-2-ethylbutyl)-3-[(dimethylamino)methyl]benzamide;dihydrochloride
CID 119641082
3-[(dimethylamino)methyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 57327086
3-[(dimethylamino)methyl]-N-(1-methylimidazol-2-yl)benzamide
CID 134708040
3-[3-[(dimethylamino)methyl]phenyl]benzohydrazide
CID 177345259
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid (CID 23108103) is 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid is CN(C)Cc1cccc(C(=O)Nc2sc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is VHPSFAQLYZFFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c1-18(2)8-9-4-3-5-10(6-9)13(19)17-14-11(15(20)21)7-12(16)22-14/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid?
5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 383.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 23108103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).