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

C11H15NO4S2 — CID 65171494

IUPACmethyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2sccc2C)N1
InChIInChI=1S/C11H15NO4S2/c1-7-3-4-17-10(7)8-5-18(14,15)6-9(12-8)11(13)16-2/h3-4,8-9,12H,5-6H2,1-2H3
InChIKeyBKPABXZFINAFNJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.66
Rot. Bonds2

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

methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171494) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65171494
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Namemethyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2sccc2C)N1
InChIInChI=1S/C11H15NO4S2/c1-7-3-4-17-10(7)8-5-18(14,15)6-9(12-8)11(13)16-2/h3-4,8-9,12H,5-6H2,1-2H3
InChIKeyBKPABXZFINAFNJ-UHFFFAOYSA-N
XLogP0.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65171494) is methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CC(c2sccc2C)N1.
What is the InChIKey of methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is BKPABXZFINAFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-7-3-4-17-10(7)8-5-18(14,15)6-9(12-8)11(13)16-2/h3-4,8-9,12H,5-6H2,1-2H3.
What are the key properties of methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylthiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).