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

C15H17NO3S — CID 80727338

IUPAC4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cccc(N(C)Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C15H17NO3S/c1-10-11(7-14(20-10)15(17)18)9-16(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyYSHJSQHIWKKNGE-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.40
Rot. Bonds5

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

4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80727338) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80727338
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cccc(N(C)Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C15H17NO3S/c1-10-11(7-14(20-10)15(17)18)9-16(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyYSHJSQHIWKKNGE-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
3-[(3-methoxy-N-methylanilino)methyl]pyridine-2-carboxylic acid
CID 63069373
4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80727831
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060
5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
CID 80606084
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol
CID 82957694
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 80727338) is 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is COc1cccc(N(C)Cc2cc(C(=O)O)sc2C)c1.
What is the InChIKey of 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is YSHJSQHIWKKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-11(7-14(20-10)15(17)18)9-16(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80727338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).