5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid

C14H15NO2S — CID 80731006

IUPAC5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-10-11(8-13(18-10)14(16)17)9-15(2)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyPWWQKHBNTSKRMO-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.39
Rot. Bonds4

About 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 80731006) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID80731006
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-10-11(8-13(18-10)14(16)17)9-15(2)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyPWWQKHBNTSKRMO-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid (CID 80731006) is 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)c1ccccc1.
What is the InChIKey of 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is PWWQKHBNTSKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-11(8-13(18-10)14(16)17)9-15(2)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80731006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).