5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid

C15H17NO2S — CID 63378033

IUPAC5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)cc(N(C)Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C15H17NO2S/c1-10-6-11(2)8-12(7-10)16(3)9-13-4-5-14(19-13)15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyVJOUFTFKVZUEDC-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.70
Rot. Bonds4

About 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid

5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 63378033) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID63378033
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)cc(N(C)Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C15H17NO2S/c1-10-6-11(2)8-12(7-10)16(3)9-13-4-5-14(19-13)15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyVJOUFTFKVZUEDC-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid (CID 63378033) is 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid is Cc1cc(C)cc(N(C)Cc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is VJOUFTFKVZUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-6-11(2)8-12(7-10)16(3)9-13-4-5-14(19-13)15(17)18/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid?
5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).