5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid

C11H17NO4S — CID 122574801

IUPAC5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid
SMILESCCS1(CC)C(N)=C(C(=O)O)C(C)=C1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-4-17(5-2)8(11(15)16)6(3)7(9(17)12)10(13)14/h4-5,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJIXRZFHPBCGJIE-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.46
Rot. Bonds4

About 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid

5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid (PubChem CID 122574801) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid
PubChem CID122574801
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid
SMILESCCS1(CC)C(N)=C(C(=O)O)C(C)=C1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-4-17(5-2)8(11(15)16)6(3)7(9(17)12)10(13)14/h4-5,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJIXRZFHPBCGJIE-UHFFFAOYSA-N
XLogP1.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-Amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid
CID 139342960
2-Amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate
CID 172800839
2-Amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid
CID 172800840

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid?
The IUPAC name of 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid (CID 122574801) is 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid.
What is the SMILES notation for 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid?
The canonical SMILES for 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid is CCS1(CC)C(N)=C(C(=O)O)C(C)=C1C(=O)O.
What is the InChIKey of 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid?
The InChIKey is JIXRZFHPBCGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-4-17(5-2)8(11(15)16)6(3)7(9(17)12)10(13)14/h4-5,12H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid?
5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid is sourced from PubChem (CID 122574801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).