4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

C16H19NO2S — CID 80731381

IUPAC4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)sc1C)c1cccc(C)c1
InChIInChI=1S/C16H19NO2S/c1-4-17(14-7-5-6-11(2)8-14)10-13-9-15(16(18)19)20-12(13)3/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyKLKRGQJDDCCXBC-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.09
Rot. Bonds5

About 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731381) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731381
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)sc1C)c1cccc(C)c1
InChIInChI=1S/C16H19NO2S/c1-4-17(14-7-5-6-11(2)8-14)10-13-9-15(16(18)19)20-12(13)3/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyKLKRGQJDDCCXBC-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
2-[(N-ethyl-3-methylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160887
4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727338
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
CID 162715247
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159567
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
3-[(N-ethyl-3-methylanilino)methyl]-4-methylaniline
CID 82131996
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
N-ethyl-N-[[5-(ethylaminomethyl)thiophen-2-yl]methyl]-3-methylaniline
CID 107556069

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 80731381) is 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is CCN(Cc1cc(C(=O)O)sc1C)c1cccc(C)c1.
What is the InChIKey of 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is KLKRGQJDDCCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-17(14-7-5-6-11(2)8-14)10-13-9-15(16(18)19)20-12(13)3/h5-9H,4,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).