3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid

C12H6Cl2INO3S — CID 79685256

IUPAC3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)c1csc(I)c1
InChIInChI=1S/C12H6Cl2INO3S/c13-6-2-7(12(18)19)10(8(14)3-6)16-11(17)5-1-9(15)20-4-5/h1-4H,(H,16,17)(H,18,19)
InChIKeyCXNKZLZZSUHFOM-UHFFFAOYSA-N
MW442.06 g/mol
LogP4.61
Rot. Bonds3

About 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid

3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 79685256) has the molecular formula C12H6Cl2INO3S and a molecular weight of 442.06 g/mol. Its IUPAC name is 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
PubChem CID79685256
Molecular FormulaC12H6Cl2INO3S
Molecular Weight442.06 g/mol
Exact Mass440.85
IUPAC Name3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)c1csc(I)c1
InChIInChI=1S/C12H6Cl2INO3S/c13-6-2-7(12(18)19)10(8(14)3-6)16-11(17)5-1-9(15)20-4-5/h1-4H,(H,16,17)(H,18,19)
InChIKeyCXNKZLZZSUHFOM-UHFFFAOYSA-N
XLogP4.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.06
LogP ≤ 54.61
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-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
CID 79685074
3,5-dichloro-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 43331485
5-iodo-N-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
CID 79046719
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
N-(5-bromo-2-chlorophenyl)-5-iodothiophene-3-carboxamide
CID 78948478
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
N-(2,6-dibromo-4-methylphenyl)-5-iodothiophene-3-carboxamide
CID 79694128
3,5-dichloro-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 43331475
3-[(5-iodothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 79685939
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 167721321
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid (CID 79685256) is 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid is O=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)c1csc(I)c1.
What is the InChIKey of 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is CXNKZLZZSUHFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2INO3S/c13-6-2-7(12(18)19)10(8(14)3-6)16-11(17)5-1-9(15)20-4-5/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid has a molecular weight of 442.06 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 79685256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).