4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid

C17H12O6S — CID 82073260

IUPAC4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2c(C(=O)O)oc(=O)c3ccccc23)s1
InChIInChI=1S/C17H12O6S/c1-2-22-17(21)12-8-7-11(24-12)13-9-5-3-4-6-10(9)16(20)23-14(13)15(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyPJMJWNOMFPKUSX-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.40
Rot. Bonds4

About 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid

4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid (PubChem CID 82073260) has the molecular formula C17H12O6S and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid
PubChem CID82073260
Molecular FormulaC17H12O6S
Molecular Weight344.34 g/mol
Exact Mass344.04
IUPAC Name4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2c(C(=O)O)oc(=O)c3ccccc23)s1
InChIInChI=1S/C17H12O6S/c1-2-22-17(21)12-8-7-11(24-12)13-9-5-3-4-6-10(9)16(20)23-14(13)15(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyPJMJWNOMFPKUSX-UHFFFAOYSA-N
XLogP3.40
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid (CID 82073260) is 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid is CCOC(=O)c1ccc(-c2c(C(=O)O)oc(=O)c3ccccc23)s1.
What is the InChIKey of 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid?
The InChIKey is PJMJWNOMFPKUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6S/c1-2-22-17(21)12-8-7-11(24-12)13-9-5-3-4-6-10(9)16(20)23-14(13)15(18)19/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid?
4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid has a molecular weight of 344.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 82073260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).