5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid

C13H21NO2S — CID 103247320

IUPAC5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-10(2)14-9-11-7-8-12(17-11)13(15)16/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyWHDRRVKOJMCWMR-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.50
Rot. Bonds8

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

5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103247320) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103247320
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-10(2)14-9-11-7-8-12(17-11)13(15)16/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyWHDRRVKOJMCWMR-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 70086882
5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carboxylic acid
CID 619428
8-(Thiophene-2-carbonylamino)octanoic acid
CID 10635685
5-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 22350606
5-(2-Aminoethyl)thiophene-2-carboxylic acid hydrochloride
CID 67398826
5-[[(4-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 20890237
5-(Pyrrolidin-2-yl)thiophene-2-carboxylic acid hydrochloride
CID 47000651
5-[(Piperidin-1-yl)methyl]thiophene-2-carboxylic acid hydrochloride
CID 54595872
5-[(4-Methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid dihydrochloride
CID 132327533
4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid hydrochloride
CID 137951220
Methyl 5-(pyrrolidin-2-yl)thiophene-2-carboxylate hydrochloride
CID 165947112
5-(Tert-butylcarbamoyl)thiophene-2-carboxylic acid
CID 2314276

Frequently Asked Questions

What is the IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103247320) is 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid is CCCCCC(C)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is WHDRRVKOJMCWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-4-5-6-10(2)14-9-11-7-8-12(17-11)13(15)16/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).