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

C15H17NO3S — CID 103231765

IUPAC4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCOc1ccc(NCc2cc(C(=O)O)sc2C)cc1
InChIInChI=1S/C15H17NO3S/c1-3-19-13-6-4-12(5-7-13)16-9-11-8-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyLYDCVRFBNXTBQE-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.77
Rot. Bonds6

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

4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103231765) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103231765
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCOc1ccc(NCc2cc(C(=O)O)sc2C)cc1
InChIInChI=1S/C15H17NO3S/c1-3-19-13-6-4-12(5-7-13)16-9-11-8-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyLYDCVRFBNXTBQE-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(naphthalen-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103238475
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
N'-(4-ethoxybenzoyl)-5-methyl-4-propylthiophene-2-carbohydrazide
CID 27619786
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254478
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103586416
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103231765) is 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid is CCOc1ccc(NCc2cc(C(=O)O)sc2C)cc1.
What is the InChIKey of 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is LYDCVRFBNXTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-19-13-6-4-12(5-7-13)16-9-11-8-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103231765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).