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

C23H30N2O4S — CID 59294753

IUPAC2-adamantylmethyl 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)OCC2C3CC4CC(C3)CC2C4)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-25-21(28)23(17-4-2-3-5-17,20(27)24-22(25)30)11-19(26)29-12-18-15-7-13-6-14(9-15)10-16(18)8-13/h2,4,13-18H,3,5-12H2,1H3,(H,24,27,30)
InChIKeyZOCYXRHVAWRQCV-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.82
Rot. Bonds5

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

2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 59294753) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID59294753
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-adamantylmethyl 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)OCC2C3CC4CC(C3)CC2C4)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-25-21(28)23(17-4-2-3-5-17,20(27)24-22(25)30)11-19(26)29-12-18-15-7-13-6-14(9-15)10-16(18)8-13/h2,4,13-18H,3,5-12H2,1H3,(H,24,27,30)
InChIKeyZOCYXRHVAWRQCV-UHFFFAOYSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.82
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-adamantylmethyl 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-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 59294753) is 2-adamantylmethyl 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-adamantylmethyl 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-adamantylmethyl 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)OCC2C3CC4CC(C3)CC2C4)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of 2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is ZOCYXRHVAWRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-25-21(28)23(17-4-2-3-5-17,20(27)24-22(25)30)11-19(26)29-12-18-15-7-13-6-14(9-15)10-16(18)8-13/h2,4,13-18H,3,5-12H2,1H3,(H,24,27,30).
What are the key properties of 2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
2-adamantylmethyl 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 430.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylmethyl 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 59294753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).