5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

C14H14ClNO2S — CID 20890249

IUPAC5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CNCc1ccccc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyCOMQTMXFBHBPGC-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.70
Rot. Bonds5

About 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 20890249) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
PubChem CID20890249
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CNCc1ccccc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyCOMQTMXFBHBPGC-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid
CID 24953626
5-{[(2-Chlorobenzyl)amino]methyl}-2-thiophenecarboxylic acid
CID 16011717
5-[[(4-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 20890237
{[(2-Chlorophenyl)methyl]carbamoyl}methyl 5-methylthiophene-2-carboxylate
CID 2355128
5-[(1-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623397
5-[(2-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623434
5-{[(1-Methyl-3-phenylpropyl)amino]methyl}thiophene-2-carboxylic acid
CID 6623435
5-[(Benzylamino)methyl]thiophene-2-carboxylic acid
CID 6624338
5-[[(4-Chlorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 16011719
5-({[(4-Methylphenyl)methyl]amino}methyl)thiophene-2-carboxylic acid
CID 20890230
2-chloro-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 56764024
2-chloro-N-(3-hydroxy-3-(thiophen-3-yl)propyl)benzamide
CID 86264083

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (CID 20890249) is 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1CNCc1ccccc1Cl.
What is the InChIKey of 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is COMQTMXFBHBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 20890249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).