2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid

C12H7BrINO3S — CID 45345767

IUPAC2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrINO3S/c13-10-4-3-9(19-10)11(16)15-8-2-1-6(14)5-7(8)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeySERCJICUEUNHJE-UHFFFAOYSA-N
MW452.07 g/mol
LogP4.07
Rot. Bonds3

About 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid

2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 45345767) has the molecular formula C12H7BrINO3S and a molecular weight of 452.07 g/mol. Its IUPAC name is 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
PubChem CID45345767
Molecular FormulaC12H7BrINO3S
Molecular Weight452.07 g/mol
Exact Mass450.84
IUPAC Name2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrINO3S/c13-10-4-3-9(19-10)11(16)15-8-2-1-6(14)5-7(8)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeySERCJICUEUNHJE-UHFFFAOYSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.07
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80723029
5-bromo-N-(5-iodo-2-pyridinyl)thiophene-2-carboxamide
CID 65098648
5-bromo-N-(2-bromo-4-fluorophenyl)thiophene-2-carboxamide
CID 28938680
N-(4-amino-2-bromophenyl)-5-bromothiophene-2-carboxamide
CID 43549542
2-[(5-bromo-2-methylbenzoyl)amino]-5-iodobenzoic acid
CID 65307924
2-[(4-bromo-2-methylbenzoyl)amino]-5-iodobenzoic acid
CID 63405749
5-bromo-N-(2-carbamothioyl-4-fluorophenyl)thiophene-2-carboxamide
CID 82015439
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid (CID 45345767) is 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is SERCJICUEUNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrINO3S/c13-10-4-3-9(19-10)11(16)15-8-2-1-6(14)5-7(8)12(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 452.07 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 45345767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).