3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid

C9H11NO4S — CID 114915137

IUPAC3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCCOC(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-3-14-9(13)10-6-5(2)4-15-7(6)8(11)12/h4H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyQYZRFSOUMLFNGH-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.32
Rot. Bonds3

About 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid

3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid (PubChem CID 114915137) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
PubChem CID114915137
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCCOC(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-3-14-9(13)10-6-5(2)4-15-7(6)8(11)12/h4H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyQYZRFSOUMLFNGH-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid (CID 114915137) is 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid is CCOC(=O)Nc1c(C)csc1C(=O)O.
What is the InChIKey of 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The InChIKey is QYZRFSOUMLFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-3-14-9(13)10-6-5(2)4-15-7(6)8(11)12/h4H,3H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114915137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).