2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid

C12H7ClINO3S — CID 79685074

IUPAC2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cccc(Cl)c1C(=O)O)c1csc(I)c1
InChIInChI=1S/C12H7ClINO3S/c13-7-2-1-3-8(10(7)12(17)18)15-11(16)6-4-9(14)19-5-6/h1-5H,(H,15,16)(H,17,18)
InChIKeyFFPWKZYGNBXYGU-UHFFFAOYSA-N
MW407.62 g/mol
LogP3.96
Rot. Bonds3

About 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid

2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 79685074) has the molecular formula C12H7ClINO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
PubChem CID79685074
Molecular FormulaC12H7ClINO3S
Molecular Weight407.62 g/mol
Exact Mass406.89
IUPAC Name2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cccc(Cl)c1C(=O)O)c1csc(I)c1
InChIInChI=1S/C12H7ClINO3S/c13-7-2-1-3-8(10(7)12(17)18)15-11(16)6-4-9(14)19-5-6/h1-5H,(H,15,16)(H,17,18)
InChIKeyFFPWKZYGNBXYGU-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 53.96
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-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 63724110
2-chloro-6-[(3-methylbenzoyl)amino]benzoic acid
CID 63723600
2-[(3-amino-4-methylbenzoyl)amino]-6-chlorobenzoic acid
CID 63723613
N-(5-bromo-2-chlorophenyl)-5-iodothiophene-3-carboxamide
CID 78948478
2-chloro-6-[(4-methoxybenzoyl)amino]benzoic acid
CID 63722745
2-chloro-6-[(4-cyanobenzoyl)amino]benzoic acid
CID 63723423
3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
CID 79685256
2-chloro-6-[(1-methyl-2-oxopyridine-4-carbonyl)amino]benzoic acid
CID 63722587
4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 79685348
2-[(5-iodothiophene-3-carbonyl)amino]benzenesulfonyl fluoride
CID 116814222
2-[(2-aminobenzoyl)amino]-6-chlorobenzoic acid
CID 63722942
3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 107272419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid (CID 79685074) is 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid is O=C(Nc1cccc(Cl)c1C(=O)O)c1csc(I)c1.
What is the InChIKey of 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is FFPWKZYGNBXYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO3S/c13-7-2-1-3-8(10(7)12(17)18)15-11(16)6-4-9(14)19-5-6/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid?
2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid has a molecular weight of 407.62 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 79685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).