3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid

C12H9ClINO2S — CID 107636589

IUPAC3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClINO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyYTIFTJYUIXXXSK-UHFFFAOYSA-N
MW393.63 g/mol
LogP4.32
Rot. Bonds4

About 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid

3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 107636589) has the molecular formula C12H9ClINO2S and a molecular weight of 393.63 g/mol. Its IUPAC name is 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
PubChem CID107636589
Molecular FormulaC12H9ClINO2S
Molecular Weight393.63 g/mol
Exact Mass392.91
IUPAC Name3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClINO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyYTIFTJYUIXXXSK-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 54.32
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

3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
2-[(4-chloro-2-iodoanilino)methyl]thiophen-3-amine
CID 107632516
N-[2-[(4-chloro-2-iodoanilino)methyl]phenyl]acetamide
CID 107631977
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103267146
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
3-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103269043
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639502

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid (CID 107636589) is 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1ccc(Cl)cc1I.
What is the InChIKey of 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is YTIFTJYUIXXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClINO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid?
3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 393.63 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107636589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).