3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid

C12H7Br2NO3S — CID 63112917

IUPAC3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H7Br2NO3S/c13-7-3-1-2-6(12(17)18)10(7)15-11(16)8-4-5-9(14)19-8/h1-5H,(H,15,16)(H,17,18)
InChIKeyLVJIWKICWSVFFT-UHFFFAOYSA-N
MW405.07 g/mol
LogP4.22
Rot. Bonds3

About 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid

3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 63112917) has the molecular formula C12H7Br2NO3S and a molecular weight of 405.07 g/mol. Its IUPAC name is 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
PubChem CID63112917
Molecular FormulaC12H7Br2NO3S
Molecular Weight405.07 g/mol
Exact Mass402.85
IUPAC Name3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H7Br2NO3S/c13-7-3-1-2-6(12(17)18)10(7)15-11(16)8-4-5-9(14)19-8/h1-5H,(H,15,16)(H,17,18)
InChIKeyLVJIWKICWSVFFT-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
5-bromo-N-(2-fluoro-6-methylphenyl)thiophene-2-carboxamide
CID 115909286
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802679
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 63112961
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid
CID 55176539
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid
CID 63112414
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid (CID 63112917) is 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1c(Br)cccc1C(=O)O)c1ccc(Br)s1.
What is the InChIKey of 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is LVJIWKICWSVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO3S/c13-7-3-1-2-6(12(17)18)10(7)15-11(16)8-4-5-9(14)19-8/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid?
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 405.07 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63112917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).