5-[(benzylamino)methyl]thiophene-2-carboxylic acid

C13H13NO2S — CID 6624338

IUPAC5-[(benzylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c15-13(16)12-7-6-11(17-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,15,16)
InChIKeyHYGIQKPJGWKKDD-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.74
Rot. Bonds5

About 5-[(benzylamino)methyl]thiophene-2-carboxylic acid

5-[(benzylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 6624338) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(benzylamino)methyl]thiophene-2-carboxylic acid
PubChem CID6624338
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name5-[(benzylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c15-13(16)12-7-6-11(17-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,15,16)
InChIKeyHYGIQKPJGWKKDD-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(benzylamino)methyl]thiophene-2-carboxylic acid (CID 6624338) is 5-[(benzylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(benzylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(benzylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCc2ccccc2)s1.
What is the InChIKey of 5-[(benzylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is HYGIQKPJGWKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)12-7-6-11(17-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,15,16).
What are the key properties of 5-[(benzylamino)methyl]thiophene-2-carboxylic acid?
5-[(benzylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6624338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).