methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate

C24H30N4O8S2 — CID 23570669

IUPACmethyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1(C2(C3(CC(=O)OCC(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C24H30N4O8S2/c1-13(2)12-36-15(30)11-24(17(32)26-21(38)28(4)19(24)34)22(8-6-7-9-22)23(10-14(29)35-5)16(31)25-20(37)27(3)18(23)33/h6,8,13H,7,9-12H2,1-5H3,(H,25,31,37)(H,26,32,38)
InChIKeyAFPZEFYBWRVAKY-UHFFFAOYSA-N
MW566.66 g/mol
LogP0.19
Rot. Bonds8

About methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate

methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate (PubChem CID 23570669) has the molecular formula C24H30N4O8S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
PubChem CID23570669
Molecular FormulaC24H30N4O8S2
Molecular Weight566.66 g/mol
Exact Mass566.15
IUPAC Namemethyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1(C2(C3(CC(=O)OCC(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C24H30N4O8S2/c1-13(2)12-36-15(30)11-24(17(32)26-21(38)28(4)19(24)34)22(8-6-7-9-22)23(10-14(29)35-5)16(31)25-20(37)27(3)18(23)33/h6,8,13H,7,9-12H2,1-5H3,(H,25,31,37)(H,26,32,38)
InChIKeyAFPZEFYBWRVAKY-UHFFFAOYSA-N
XLogP0.19
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 50.19
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'}

Analyze methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The IUPAC name of methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate (CID 23570669) is methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The canonical SMILES for methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate is COC(=O)CC1(C2(C3(CC(=O)OCC(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The InChIKey is AFPZEFYBWRVAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O8S2/c1-13(2)12-36-15(30)11-24(17(32)26-21(38)28(4)19(24)34)22(8-6-7-9-22)23(10-14(29)35-5)16(31)25-20(37)27(3)18(23)33/h6,8,13H,7,9-12H2,1-5H3,(H,25,31,37)(H,26,32,38).
What are the key properties of methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate has a molecular weight of 566.66 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-5-[1-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate is sourced from PubChem (CID 23570669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).