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

C22H18O5S — CID 7735473

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H18O5S/c1-14-2-4-15(5-3-14)17-8-11-28-21(17)22(24)27-13-18(23)16-6-7-19-20(12-16)26-10-9-25-19/h2-8,11-12H,9-10,13H2,1H3
InChIKeyCYEBBGLUIUFNLO-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.53
Rot. Bonds5

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735473) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735473
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H18O5S/c1-14-2-4-15(5-3-14)17-8-11-28-21(17)22(24)27-13-18(23)16-6-7-19-20(12-16)26-10-9-25-19/h2-8,11-12H,9-10,13H2,1H3
InChIKeyCYEBBGLUIUFNLO-UHFFFAOYSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735484
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388104
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18273522
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137400
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735473) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is CYEBBGLUIUFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5S/c1-14-2-4-15(5-3-14)17-8-11-28-21(17)22(24)27-13-18(23)16-6-7-19-20(12-16)26-10-9-25-19/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.53, 5 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] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).