2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid

C16H14O4S — CID 70034179

IUPAC2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid
SMILESCCc1cc2c(cc1C(=O)O)S(=O)(=O)Cc1ccccc1-2
InChIInChI=1S/C16H14O4S/c1-2-10-7-14-12-6-4-3-5-11(12)9-21(19,20)15(14)8-13(10)16(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyZNUVDKMRANIVCO-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.90
Rot. Bonds2

About 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid

2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid (PubChem CID 70034179) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid
PubChem CID70034179
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid
SMILESCCc1cc2c(cc1C(=O)O)S(=O)(=O)Cc1ccccc1-2
InChIInChI=1S/C16H14O4S/c1-2-10-7-14-12-6-4-3-5-11(12)9-21(19,20)15(14)8-13(10)16(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyZNUVDKMRANIVCO-UHFFFAOYSA-N
XLogP2.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid?
The IUPAC name of 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid (CID 70034179) is 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid is CCc1cc2c(cc1C(=O)O)S(=O)(=O)Cc1ccccc1-2.
What is the InChIKey of 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid?
The InChIKey is ZNUVDKMRANIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-2-10-7-14-12-6-4-3-5-11(12)9-21(19,20)15(14)8-13(10)16(17)18/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid?
2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid is sourced from PubChem (CID 70034179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).