5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

C14H14ClNO2S — CID 20890227

IUPAC5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClNO2S/c15-11-3-1-10(2-4-11)7-8-16-9-12-5-6-13(19-12)14(17)18/h1-6,16H,7-9H2,(H,17,18)
InChIKeyFDLLFNHYUHSWJU-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.43
Rot. Bonds6

About 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 20890227) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID20890227
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClNO2S/c15-11-3-1-10(2-4-11)7-8-16-9-12-5-6-13(19-12)14(17)18/h1-6,16H,7-9H2,(H,17,18)
InChIKeyFDLLFNHYUHSWJU-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
5-[2-(4-chlorophenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 61027372
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 20890227) is 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FDLLFNHYUHSWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-11-3-1-10(2-4-11)7-8-16-9-12-5-6-13(19-12)14(17)18/h1-6,16H,7-9H2,(H,17,18).
What are the key properties of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 20890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).