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

C32H44N4O8S2 — CID 158152275

IUPAC2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O.CC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/2C16H22N2O4S/c2*1-10(2)9-22-12(19)8-16(11-6-4-5-7-11)13(20)17-15(23)18(3)14(16)21/h2*4,6,10-11H,5,7-9H2,1-3H3,(H,17,20,23)
InChIKeyFVGIPEPOITVMFX-UHFFFAOYSA-N
MW676.86 g/mol
LogP2.80
Rot. Bonds10

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

2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 158152275) has the molecular formula C32H44N4O8S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID158152275
Molecular FormulaC32H44N4O8S2
Molecular Weight676.86 g/mol
Exact Mass676.26
IUPAC Name2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O.CC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/2C16H22N2O4S/c2*1-10(2)9-22-12(19)8-16(11-6-4-5-7-11)13(20)17-15(23)18(3)14(16)21/h2*4,6,10-11H,5,7-9H2,1-3H3,(H,17,20,23)
InChIKeyFVGIPEPOITVMFX-UHFFFAOYSA-N
XLogP2.80
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methylpropyl 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-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 158152275) is 2-methylpropyl 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-methylpropyl 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-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O.CC(C)COC(=O)CC1(C2C=CCC2)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is FVGIPEPOITVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22N2O4S/c2*1-10(2)9-22-12(19)8-16(11-6-4-5-7-11)13(20)17-15(23)18(3)14(16)21/h2*4,6,10-11H,5,7-9H2,1-3H3,(H,17,20,23).
What are the key properties of 2-methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
2-methylpropyl 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 676.86 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 158152275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).