4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid

C14H14FNO3S — CID 103269179

IUPAC4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(NCc2cc(C(=O)O)sc2C)ccc1F
InChIInChI=1S/C14H14FNO3S/c1-8-9(5-13(20-8)14(17)18)7-16-10-3-4-11(15)12(6-10)19-2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyIGQKAGPKQRBTNO-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.51
Rot. Bonds5

About 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103269179) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103269179
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Name4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(NCc2cc(C(=O)O)sc2C)ccc1F
InChIInChI=1S/C14H14FNO3S/c1-8-9(5-13(20-8)14(17)18)7-16-10-3-4-11(15)12(6-10)19-2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyIGQKAGPKQRBTNO-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
5-methyl-4-[(naphthalen-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103238475
4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103260528
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103586416
6-[(4-fluoro-3-methoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106905026
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103269179) is 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid is COc1cc(NCc2cc(C(=O)O)sc2C)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is IGQKAGPKQRBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-8-9(5-13(20-8)14(17)18)7-16-10-3-4-11(15)12(6-10)19-2/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103269179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).