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

C13H15NO5S — CID 60793830

IUPACethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1=COCCO1
InChIInChI=1S/C13H15NO5S/c1-3-18-13(16)9-6-8(2)20-12(9)14-11(15)10-7-17-4-5-19-10/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAOMWRUMEGVAWPR-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.06
Rot. Bonds4

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

ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate (PubChem CID 60793830) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate
PubChem CID60793830
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Nameethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1=COCCO1
InChIInChI=1S/C13H15NO5S/c1-3-18-13(16)9-6-8(2)20-12(9)14-11(15)10-7-17-4-5-19-10/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAOMWRUMEGVAWPR-UHFFFAOYSA-N
XLogP2.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[(5-ethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60794403
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 5-methyl-2-(piperidine-1-carbonylamino)thiophene-3-carboxylate
CID 79155647
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[(5-chlorofuran-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60794401
ethyl 2-[(4-aminooxane-4-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 115294920
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate (CID 60793830) is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C1=COCCO1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is AOMWRUMEGVAWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-18-13(16)9-6-8(2)20-12(9)14-11(15)10-7-17-4-5-19-10/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate?
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 2.06, 4 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-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 60793830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).