ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate

C18H19NO5S — CID 1036905

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c1-3-12-10-13(18(21)22-4-2)17(25-12)19-16(20)11-5-6-14-15(9-11)24-8-7-23-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyXHASPIQPOSWHTQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 1036905) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate
PubChem CID1036905
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c1-3-12-10-13(18(21)22-4-2)17(25-12)19-16(20)11-5-6-14-15(9-11)24-8-7-23-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyXHASPIQPOSWHTQ-UHFFFAOYSA-N
XLogP3.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate (CID 1036905) is ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is XHASPIQPOSWHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-12-10-13(18(21)22-4-2)17(25-12)19-16(20)11-5-6-14-15(9-11)24-8-7-23-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 1036905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).