ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

C26H28N2O6S — CID 10505430

IUPACethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C26H28N2O6S/c1-3-33-21(29)15-17-26(18-16-22(30)34-4-2)23(31)27(19-11-7-5-8-12-19)25(35)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyISZDLILISCVICP-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.02
Rot. Bonds10

About ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (PubChem CID 10505430) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
PubChem CID10505430
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C26H28N2O6S/c1-3-33-21(29)15-17-26(18-16-22(30)34-4-2)23(31)27(19-11-7-5-8-12-19)25(35)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyISZDLILISCVICP-UHFFFAOYSA-N
XLogP4.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (CID 10505430) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The InChIKey is ISZDLILISCVICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-3-33-21(29)15-17-26(18-16-22(30)34-4-2)23(31)27(19-11-7-5-8-12-19)25(35)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate has a molecular weight of 496.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 10505430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).