[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate

C15H12O5S — CID 596162

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12O5S/c16-11(9-20-15(17)14-2-1-7-21-14)10-3-4-12-13(8-10)19-6-5-18-12/h1-4,7-8H,5-6,9H2
InChIKeyYVFPHXNPPNDGRJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.56
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 596162) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID596162
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12O5S/c16-11(9-20-15(17)14-2-1-7-21-14)10-3-4-12-13(8-10)19-6-5-18-12/h1-4,7-8H,5-6,9H2
InChIKeyYVFPHXNPPNDGRJ-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate (CID 596162) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is YVFPHXNPPNDGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c16-11(9-20-15(17)14-2-1-7-21-14)10-3-4-12-13(8-10)19-6-5-18-12/h1-4,7-8H,5-6,9H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 596162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).