4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

C15H16FNO2S — CID 103257456

IUPAC4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN[C@H](C)c1ccccc1F
InChIInChI=1S/C15H16FNO2S/c1-9(12-5-3-4-6-13(12)16)17-8-11-7-14(15(18)19)20-10(11)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyOFBHEKOZORYDRT-SECBINFHSA-N
MW293.36 g/mol
LogP3.74
Rot. Bonds5

About 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103257456) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103257456
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN[C@H](C)c1ccccc1F
InChIInChI=1S/C15H16FNO2S/c1-9(12-5-3-4-6-13(12)16)17-8-11-7-14(15(18)19)20-10(11)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyOFBHEKOZORYDRT-SECBINFHSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242358
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103586416
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380511
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380739
N-[(2-bromo-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 115556557

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103257456) is 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN[C@H](C)c1ccccc1F.
What is the InChIKey of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is OFBHEKOZORYDRT-SECBINFHSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-9(12-5-3-4-6-13(12)16)17-8-11-7-14(15(18)19)20-10(11)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103257456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).