ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

C15H24N2O4S — CID 160807727

IUPACethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCCCCC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C15H24N2O4S/c1-3-17-14(15(18)21-4-2)11-13(16-22(17,19)20)12-9-7-5-6-8-10-12/h11-12H,3-10H2,1-2H3
InChIKeySDXIUOHKSHVTBO-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.43
Rot. Bonds4

About ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 160807727) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID160807727
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCCCCC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C15H24N2O4S/c1-3-17-14(15(18)21-4-2)11-13(16-22(17,19)20)12-9-7-5-6-8-10-12/h11-12H,3-10H2,1-2H3
InChIKeySDXIUOHKSHVTBO-UHFFFAOYSA-N
XLogP2.43
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (CID 160807727) is ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is CCOC(=O)C1=CC(C2CCCCCC2)=NS(=O)(=O)N1CC.
What is the InChIKey of ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is SDXIUOHKSHVTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-3-17-14(15(18)21-4-2)11-13(16-22(17,19)20)12-9-7-5-6-8-10-12/h11-12H,3-10H2,1-2H3.
What are the key properties of ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cycloheptyl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 160807727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).