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

C17H17NO5S — CID 4274214

IUPACethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2COc3ccccc3O2)cc1C
InChIInChI=1S/C17H17NO5S/c1-3-21-17(20)15-10(2)8-14(24-15)18-16(19)13-9-22-11-6-4-5-7-12(11)23-13/h4-8,13H,3,9H2,1-2H3,(H,18,19)
InChIKeyDBXFZDRSAXLOFI-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.01
Rot. Bonds4

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

ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 4274214) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID4274214
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Nameethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2COc3ccccc3O2)cc1C
InChIInChI=1S/C17H17NO5S/c1-3-21-17(20)15-10(2)8-14(24-15)18-16(19)13-9-22-11-6-4-5-7-12(11)23-13/h4-8,13H,3,9H2,1-2H3,(H,18,19)
InChIKeyDBXFZDRSAXLOFI-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 28578245
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108797623
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40605667
ethyl 3-methyl-5-(oxane-3-carbonylamino)thiophene-2-carboxylate
CID 62761043
ethyl (6R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146359
diethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41155179

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate (CID 4274214) is ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2COc3ccccc3O2)cc1C.
What is the InChIKey of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is DBXFZDRSAXLOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-21-17(20)15-10(2)8-14(24-15)18-16(19)13-9-22-11-6-4-5-7-12(11)23-13/h4-8,13H,3,9H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4274214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).