ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

C22H16N2O8S4 — CID 25189962

IUPACethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C22H16N2O8S4/c1-5-29-19(27)11(7-23)21-33-15-13(31-9(3)25)17-18(14(16(15)34-21)32-10(4)26)36-22(35-17)12(8-24)20(28)30-6-2/h5-6H2,1-4H3/b21-11-,22-12+
InChIKeyIUDOLLSTNVOCPI-ZCJKAFFOSA-N
MW564.64 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (PubChem CID 25189962) has the molecular formula C22H16N2O8S4 and a molecular weight of 564.64 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
PubChem CID25189962
Molecular FormulaC22H16N2O8S4
Molecular Weight564.64 g/mol
Exact Mass563.98
IUPAC Nameethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C22H16N2O8S4/c1-5-29-19(27)11(7-23)21-33-15-13(31-9(3)25)17-18(14(16(15)34-21)32-10(4)26)36-22(35-17)12(8-24)20(28)30-6-2/h5-6H2,1-4H3/b21-11-,22-12+
InChIKeyIUDOLLSTNVOCPI-ZCJKAFFOSA-N
XLogP4.53
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (CID 25189962) is ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is CCOC(=O)C(C#N)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OCC)S3.
What is the InChIKey of ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The InChIKey is IUDOLLSTNVOCPI-ZCJKAFFOSA-N. The full InChI is InChI=1S/C22H16N2O8S4/c1-5-29-19(27)11(7-23)21-33-15-13(31-9(3)25)17-18(14(16(15)34-21)32-10(4)26)36-22(35-17)12(8-24)20(28)30-6-2/h5-6H2,1-4H3/b21-11-,22-12+.
What are the key properties of ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate has a molecular weight of 564.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is sourced from PubChem (CID 25189962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).