2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C17H24N2O4S — CID 12967978

IUPAC2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC(C)(C)C)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)10-23-12(20)9-17(11-7-5-6-8-11)13(21)18-15(24)19(4)14(17)22/h5,7,11H,6,8-10H2,1-4H3,(H,18,21,24)
InChIKeyWDLAWIKIPWIGNB-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.79
Rot. Bonds4

About 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 12967978) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID12967978
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC(C)(C)C)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)10-23-12(20)9-17(11-7-5-6-8-11)13(21)18-15(24)19(4)14(17)22/h5,7,11H,6,8-10H2,1-4H3,(H,18,21,24)
InChIKeyWDLAWIKIPWIGNB-UHFFFAOYSA-N
XLogP1.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 12967978) is 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CN1C(=O)C(CC(=O)OCC(C)(C)C)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is WDLAWIKIPWIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-16(2,3)10-23-12(20)9-17(11-7-5-6-8-11)13(21)18-15(24)19(4)14(17)22/h5,7,11H,6,8-10H2,1-4H3,(H,18,21,24).
What are the key properties of 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate has a molecular weight of 352.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 12967978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).