5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid

C12H19NO4S — CID 139342960

IUPAC5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid
SMILESCCC1=C(C(=O)O)S(CC)(CC)C(N)=C1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-4-7-8(11(14)15)10(13)18(5-2,6-3)9(7)12(16)17/h4-6,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNGPZKFUZQLHOBT-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.85
Rot. Bonds5

About 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid

5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid (PubChem CID 139342960) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid
PubChem CID139342960
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid
SMILESCCC1=C(C(=O)O)S(CC)(CC)C(N)=C1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-4-7-8(11(14)15)10(13)18(5-2,6-3)9(7)12(16)17/h4-6,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNGPZKFUZQLHOBT-UHFFFAOYSA-N
XLogP1.85
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid?
The IUPAC name of 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid (CID 139342960) is 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid.
What is the SMILES notation for 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid?
The canonical SMILES for 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid is CCC1=C(C(=O)O)S(CC)(CC)C(N)=C1C(=O)O.
What is the InChIKey of 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid?
The InChIKey is NGPZKFUZQLHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-7-8(11(14)15)10(13)18(5-2,6-3)9(7)12(16)17/h4-6,13H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid?
5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid is sourced from PubChem (CID 139342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).