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

C13H12ClNO2S — CID 114256104

IUPAC3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1NCc1ccsc1C(=O)O
InChIInChI=1S/C13H12ClNO2S/c1-8-6-10(14)2-3-11(8)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyHOBFYZJDHDAHRL-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.02
Rot. Bonds4

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

3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 114256104) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID114256104
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1NCc1ccsc1C(=O)O
InChIInChI=1S/C13H12ClNO2S/c1-8-6-10(14)2-3-11(8)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyHOBFYZJDHDAHRL-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
CID 107636589
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
3-[(4-chloro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235706
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
4-chloro-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43766570
3-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103269043
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103267146
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethylaniline
CID 114075335
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
3-[[(3-methyl-4-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103267005
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid (CID 114256104) is 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid is Cc1cc(Cl)ccc1NCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is HOBFYZJDHDAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-6-10(14)2-3-11(8)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid?
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 281.76 g/mol, XLogP of 4.02, 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-methylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114256104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).