3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid

C15H16O4S — CID 175909194

IUPAC3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid
SMILESCCOC(=O)c1cccc(C2(C(=O)O)CSC=C2C)c1
InChIInChI=1S/C15H16O4S/c1-3-19-13(16)11-5-4-6-12(7-11)15(14(17)18)9-20-8-10(15)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyWWZINCORISTXKH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.84
Rot. Bonds4

About 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid

3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid (PubChem CID 175909194) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid
PubChem CID175909194
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid
SMILESCCOC(=O)c1cccc(C2(C(=O)O)CSC=C2C)c1
InChIInChI=1S/C15H16O4S/c1-3-19-13(16)11-5-4-6-12(7-11)15(14(17)18)9-20-8-10(15)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyWWZINCORISTXKH-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid?
The IUPAC name of 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid (CID 175909194) is 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid?
The canonical SMILES for 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid is CCOC(=O)c1cccc(C2(C(=O)O)CSC=C2C)c1.
What is the InChIKey of 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid?
The InChIKey is WWZINCORISTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-3-19-13(16)11-5-4-6-12(7-11)15(14(17)18)9-20-8-10(15)2/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid?
3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonylphenyl)-4-methyl-2H-thiophene-3-carboxylic acid is sourced from PubChem (CID 175909194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).