diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C18H14O6S2 — CID 58659859

IUPACdiethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=O)c3ccccc3C2=O)S1
InChIInChI=1S/C18H14O6S2/c1-3-23-16(21)14-15(17(22)24-4-2)26-18(25-14)11-12(19)9-7-5-6-8-10(9)13(11)20/h5-8H,3-4H2,1-2H3
InChIKeySIHMROORDLVIMR-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.10
Rot. Bonds4

About diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 58659859) has the molecular formula C18H14O6S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID58659859
Molecular FormulaC18H14O6S2
Molecular Weight390.44 g/mol
Exact Mass390.02
IUPAC Namediethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=O)c3ccccc3C2=O)S1
InChIInChI=1S/C18H14O6S2/c1-3-23-16(21)14-15(17(22)24-4-2)26-18(25-14)11-12(19)9-7-5-6-8-10(9)13(11)20/h5-8H,3-4H2,1-2H3
InChIKeySIHMROORDLVIMR-UHFFFAOYSA-N
XLogP3.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 58659859) is diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=O)c3ccccc3C2=O)S1.
What is the InChIKey of diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SIHMROORDLVIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S2/c1-3-23-16(21)14-15(17(22)24-4-2)26-18(25-14)11-12(19)9-7-5-6-8-10(9)13(11)20/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 58659859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).