ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate

C21H22N2O6S2 — CID 170016927

IUPACethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3
InChIKeyFJWLVSZQGZYMPL-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.12
Rot. Bonds10

About ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate

ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate (PubChem CID 170016927) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
PubChem CID170016927
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Nameethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3
InChIKeyFJWLVSZQGZYMPL-UHFFFAOYSA-N
XLogP4.12
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The IUPAC name of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate (CID 170016927) is ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate.
What is the SMILES notation for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The canonical SMILES for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate is CCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The InChIKey is FJWLVSZQGZYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate has a molecular weight of 462.55 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate is sourced from PubChem (CID 170016927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).