ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate

C19H19NO6S — CID 2788293

IUPACethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C
InChIInChI=1S/C19H19NO6S/c1-4-24-19(23)15-10(2)16(11(3)21)27-18(15)20-17(22)14-9-25-12-7-5-6-8-13(12)26-14/h5-8,14H,4,9H2,1-3H3,(H,20,22)
InChIKeyJOOHKPBHRNLVRR-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.21
Rot. Bonds5

About ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate (PubChem CID 2788293) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate
PubChem CID2788293
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Nameethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C
InChIInChI=1S/C19H19NO6S/c1-4-24-19(23)15-10(2)16(11(3)21)27-18(15)20-17(22)14-9-25-12-7-5-6-8-13(12)26-14/h5-8,14H,4,9H2,1-3H3,(H,20,22)
InChIKeyJOOHKPBHRNLVRR-UHFFFAOYSA-N
XLogP3.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate (CID 2788293) is ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is JOOHKPBHRNLVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-4-24-19(23)15-10(2)16(11(3)21)27-18(15)20-17(22)14-9-25-12-7-5-6-8-13(12)26-14/h5-8,14H,4,9H2,1-3H3,(H,20,22).
What are the key properties of ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2788293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).