methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate

C11H11NO5S — CID 5310086

IUPACmethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)C1=COCCO1
InChIInChI=1S/C11H11NO5S/c1-15-11(14)7-2-5-18-10(7)12-9(13)8-6-16-3-4-17-8/h2,5-6H,3-4H2,1H3,(H,12,13)
InChIKeyIMATXVPNABHDDN-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate

methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate (PubChem CID 5310086) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate
PubChem CID5310086
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)C1=COCCO1
InChIInChI=1S/C11H11NO5S/c1-15-11(14)7-2-5-18-10(7)12-9(13)8-6-16-3-4-17-8/h2,5-6H,3-4H2,1H3,(H,12,13)
InChIKeyIMATXVPNABHDDN-UHFFFAOYSA-N
XLogP1.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate (CID 5310086) is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)C1=COCCO1.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate?
The InChIKey is IMATXVPNABHDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-15-11(14)7-2-5-18-10(7)12-9(13)8-6-16-3-4-17-8/h2,5-6H,3-4H2,1H3,(H,12,13).
What are the key properties of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate?
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate has a molecular weight of 269.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 5310086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).