4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

C15H16FNO2S — CID 103231991

IUPAC4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S/c1-10-12(8-14(20-10)15(18)19)9-17-7-6-11-2-4-13(16)5-3-11/h2-5,8,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyQNUWLGDXKVKRCG-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.23
Rot. Bonds6

About 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103231991) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103231991
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S/c1-10-12(8-14(20-10)15(18)19)9-17-7-6-11-2-4-13(16)5-3-11/h2-5,8,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyQNUWLGDXKVKRCG-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.23
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

3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid
CID 5289377
CID 23585973
CID 23585973
4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid hydrochloride
CID 137951220
5-[[(2-Chlorobenzyl)amino]methyl]-4-methyl-2-thenoic acid
CID 20890249
4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride
CID 68643989
5-{[(2-Chlorobenzyl)amino]methyl}-2-thiophenecarboxylic acid
CID 16011717
5-[[(4-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 20890237
4-[2-[(3-Methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 43233742
5-(4-Fluorobenzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369275
Methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
CID 162402412
5-[(1-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623397
5-[(2-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623434

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103231991) is 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is QNUWLGDXKVKRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-12(8-14(20-10)15(18)19)9-17-7-6-11-2-4-13(16)5-3-11/h2-5,8,17H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).