3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid

C15H14O5S — CID 163880864

IUPAC3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid
SMILESCC(=O)c1cc2c(cc1C1C=CSC1C(=O)O)OCCO2
InChIInChI=1S/C15H14O5S/c1-8(16)10-6-12-13(20-4-3-19-12)7-11(10)9-2-5-21-14(9)15(17)18/h2,5-7,9,14H,3-4H2,1H3,(H,17,18)
InChIKeyPTBSWBARPWZCNN-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.46
Rot. Bonds3

About 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid

3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 163880864) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID163880864
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid
SMILESCC(=O)c1cc2c(cc1C1C=CSC1C(=O)O)OCCO2
InChIInChI=1S/C15H14O5S/c1-8(16)10-6-12-13(20-4-3-19-12)7-11(10)9-2-5-21-14(9)15(17)18/h2,5-7,9,14H,3-4H2,1H3,(H,17,18)
InChIKeyPTBSWBARPWZCNN-UHFFFAOYSA-N
XLogP2.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid (CID 163880864) is 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid is CC(=O)c1cc2c(cc1C1C=CSC1C(=O)O)OCCO2.
What is the InChIKey of 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is PTBSWBARPWZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-8(16)10-6-12-13(20-4-3-19-12)7-11(10)9-2-5-21-14(9)15(17)18/h2,5-7,9,14H,3-4H2,1H3,(H,17,18).
What are the key properties of 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid?
3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 163880864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).