3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid

C15H21NO2S — CID 55232430

IUPAC3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)CC1CC2CCC1C2
InChIInChI=1S/C15H21NO2S/c1-16(8-12-4-5-19-14(12)15(17)18)9-13-7-10-2-3-11(13)6-10/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNXPDXKPEBHFFQY-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.31
Rot. Bonds5

About 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid

3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 55232430) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID55232430
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)CC1CC2CCC1C2
InChIInChI=1S/C15H21NO2S/c1-16(8-12-4-5-19-14(12)15(17)18)9-13-7-10-2-3-11(13)6-10/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNXPDXKPEBHFFQY-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid (CID 55232430) is 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccsc1C(=O)O)CC1CC2CCC1C2.
What is the InChIKey of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NXPDXKPEBHFFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-16(8-12-4-5-19-14(12)15(17)18)9-13-7-10-2-3-11(13)6-10/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55232430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).