4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C15H25NO4S — CID 82937516

IUPAC4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCOCCN(CCOCC)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C15H25NO4S/c1-4-19-8-6-16(7-9-20-5-2)11-13-10-14(15(17)18)21-12(13)3/h10H,4-9,11H2,1-3H3,(H,17,18)
InChIKeyODKVPAFNNUTJTD-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.63
Rot. Bonds11

About 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 82937516) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID82937516
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCOCCN(CCOCC)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C15H25NO4S/c1-4-19-8-6-16(7-9-20-5-2)11-13-10-14(15(17)18)21-12(13)3/h10H,4-9,11H2,1-3H3,(H,17,18)
InChIKeyODKVPAFNNUTJTD-UHFFFAOYSA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727332
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
2-ethoxy-N-ethyl-N-[[2-methyl-5-(methylaminomethyl)thiophen-3-yl]methyl]ethanamine
CID 80728615
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
4-[[ethyl(propyl)amino]methyl]-5-methylthiophene-2-carbohydrazide
CID 80733715
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 112661531
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 82937516) is 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is CCOCCN(CCOCC)Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ODKVPAFNNUTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-4-19-8-6-16(7-9-20-5-2)11-13-10-14(15(17)18)21-12(13)3/h10H,4-9,11H2,1-3H3,(H,17,18).
What are the key properties of 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 82937516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).