5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C15H25NO2S — CID 80728058

IUPAC5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCCCCN(Cc1cc(C(=O)O)sc1C)C(C)C
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-16(11(2)3)10-13-9-14(15(17)18)19-12(13)4/h9,11H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyGOAWIYZABYBXSB-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.16
Rot. Bonds8

About 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 80728058) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID80728058
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCCCCN(Cc1cc(C(=O)O)sc1C)C(C)C
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-16(11(2)3)10-13-9-14(15(17)18)19-12(13)4/h9,11H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyGOAWIYZABYBXSB-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carbohydrazide
CID 80733470
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
2-[[5-(hydrazinecarbonyl)-2-methylthiophen-3-yl]methyl-propan-2-ylamino]acetamide
CID 80734339
4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
CID 82978818
4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 82937516
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
4-[butan-2-yl(butyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328820
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727332
5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid
CID 102980062

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 80728058) is 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid is CCCCCN(Cc1cc(C(=O)O)sc1C)C(C)C.
What is the InChIKey of 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GOAWIYZABYBXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-6-7-8-16(11(2)3)10-13-9-14(15(17)18)19-12(13)4/h9,11H,5-8,10H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 283.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80728058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).