2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid

C12H6Br2INO3S — CID 63405667

IUPAC2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H6Br2INO3S/c13-7-4-9(20-10(7)14)11(17)16-8-2-1-5(15)3-6(8)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyUSKVJXLHRBOAAF-UHFFFAOYSA-N
MW530.96 g/mol
LogP4.83
Rot. Bonds3

About 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid

2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 63405667) has the molecular formula C12H6Br2INO3S and a molecular weight of 530.96 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
PubChem CID63405667
Molecular FormulaC12H6Br2INO3S
Molecular Weight530.96 g/mol
Exact Mass528.75
IUPAC Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H6Br2INO3S/c13-7-4-9(20-10(7)14)11(17)16-8-2-1-5(15)3-6(8)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyUSKVJXLHRBOAAF-UHFFFAOYSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 54.83
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-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80723029
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
CID 43442741
2-[(5-bromo-2-methylbenzoyl)amino]-5-iodobenzoic acid
CID 65307924
2-[(4-bromo-2-methylbenzoyl)amino]-5-iodobenzoic acid
CID 63405749
N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide
CID 42119588
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid (CID 63405667) is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is USKVJXLHRBOAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2INO3S/c13-7-4-9(20-10(7)14)11(17)16-8-2-1-5(15)3-6(8)12(18)19/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid?
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 530.96 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 63405667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).