4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

C16H18ClNO2S — CID 80720286

IUPAC4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-10(12-4-6-14(17)7-5-12)18(3)9-13-8-15(16(19)20)21-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyHPJVAKIFUYGNLI-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.60
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80720286) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80720286
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-10(12-4-6-14(17)7-5-12)18(3)9-13-8-15(16(19)20)21-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyHPJVAKIFUYGNLI-UHFFFAOYSA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377850
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 63458512
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 102632714
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 102662933
5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid
CID 7018688
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
2-[1-(4-chlorophenyl)ethyl-methylamino]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 46573873
4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727338
2-[1-(4-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63585189

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80720286) is 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is HPJVAKIFUYGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-10(12-4-6-14(17)7-5-12)18(3)9-13-8-15(16(19)20)21-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 323.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80720286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).