methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

C14H15NO5S — CID 65171490

IUPACmethyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2cc3ccccc3o2)N1
InChIInChI=1S/C14H15NO5S/c1-19-14(16)11-8-21(17,18)7-10(15-11)13-6-9-4-2-3-5-12(9)20-13/h2-6,10-11,15H,7-8H2,1H3
InChIKeyGVWBYWMAJHFDEN-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.03
Rot. Bonds2

About methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171490) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65171490
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2cc3ccccc3o2)N1
InChIInChI=1S/C14H15NO5S/c1-19-14(16)11-8-21(17,18)7-10(15-11)13-6-9-4-2-3-5-12(9)20-13/h2-6,10-11,15H,7-8H2,1H3
InChIKeyGVWBYWMAJHFDEN-UHFFFAOYSA-N
XLogP1.03
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65171490) is methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CC(c2cc3ccccc3o2)N1.
What is the InChIKey of methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is GVWBYWMAJHFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-19-14(16)11-8-21(17,18)7-10(15-11)13-6-9-4-2-3-5-12(9)20-13/h2-6,10-11,15H,7-8H2,1H3.
What are the key properties of methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzofuran-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).