ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

C24H24N2O6S4 — CID 58322112

IUPACethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3
InChIInChI=1S/C24H24N2O6S4/c1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5/h6-10,12H2,1-4H3/b23-13+,24-14+
InChIKeyJCIFYYBZYWDGCA-RNIAWFEPSA-N
MW564.73 g/mol
LogP6.61
Rot. Bonds10

About ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (PubChem CID 58322112) has the molecular formula C24H24N2O6S4 and a molecular weight of 564.73 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
PubChem CID58322112
Molecular FormulaC24H24N2O6S4
Molecular Weight564.73 g/mol
Exact Mass564.05
IUPAC Nameethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3
InChIInChI=1S/C24H24N2O6S4/c1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5/h6-10,12H2,1-4H3/b23-13+,24-14+
InChIKeyJCIFYYBZYWDGCA-RNIAWFEPSA-N
XLogP6.61
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (CID 58322112) is ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is [C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The InChIKey is JCIFYYBZYWDGCA-RNIAWFEPSA-N. The full InChI is InChI=1S/C24H24N2O6S4/c1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5/h6-10,12H2,1-4H3/b23-13+,24-14+.
What are the key properties of ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate has a molecular weight of 564.73 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is sourced from PubChem (CID 58322112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).