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

C16H20N2O2S — CID 103260528

IUPAC4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)sc2C)cc1N(C)C
InChIInChI=1S/C16H20N2O2S/c1-10-5-6-13(8-14(10)18(3)4)17-9-12-7-15(16(19)20)21-11(12)2/h5-8,17H,9H2,1-4H3,(H,19,20)
InChIKeyNCVYNADXEFPMGZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.74
Rot. Bonds5

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

4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103260528) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103260528
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)sc2C)cc1N(C)C
InChIInChI=1S/C16H20N2O2S/c1-10-5-6-13(8-14(10)18(3)4)17-9-12-7-15(16(19)20)21-11(12)2/h5-8,17H,9H2,1-4H3,(H,19,20)
InChIKeyNCVYNADXEFPMGZ-UHFFFAOYSA-N
XLogP3.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103269179
2-[[3-(dimethylamino)-4-methylanilino]methyl]phenol
CID 115377279
3-N,3-N,4-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-diamine
CID 115376609
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103586416
3-N,3-N,4-trimethyl-1-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,3-diamine
CID 115376878
1-N-[(2,4-difluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376832
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
4-amino-N-[3-(dimethylamino)-4-methylphenyl]-5-methylthiophene-2-carboxamide
CID 115375794

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103260528) is 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1ccc(NCc2cc(C(=O)O)sc2C)cc1N(C)C.
What is the InChIKey of 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is NCVYNADXEFPMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-5-6-13(8-14(10)18(3)4)17-9-12-7-15(16(19)20)21-11(12)2/h5-8,17H,9H2,1-4H3,(H,19,20).
What are the key properties of 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103260528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).