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

C24H22N4O8S4 — CID 25190018

IUPACethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC(=O)N(C)C)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C24H22N4O8S4/c1-7-33-19(29)11(9-25)21-37-15-13(35-23(31)27(3)4)17-18(14(16(15)38-21)36-24(32)28(5)6)40-22(39-17)12(10-26)20(30)34-8-2/h7-8H2,1-6H3/b21-11-,22-12+
InChIKeySIJSCVWKKRYXRM-ZCJKAFFOSA-N
MW622.73 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (PubChem CID 25190018) has the molecular formula C24H22N4O8S4 and a molecular weight of 622.73 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
PubChem CID25190018
Molecular FormulaC24H22N4O8S4
Molecular Weight622.73 g/mol
Exact Mass622.03
IUPAC Nameethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC(=O)N(C)C)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C24H22N4O8S4/c1-7-33-19(29)11(9-25)21-37-15-13(35-23(31)27(3)4)17-18(14(16(15)38-21)36-24(32)28(5)6)40-22(39-17)12(10-26)20(30)34-8-2/h7-8H2,1-6H3/b21-11-,22-12+
InChIKeySIJSCVWKKRYXRM-ZCJKAFFOSA-N
XLogP4.80
TPSA159.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 54.80
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'}

Analyze ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (CID 25190018) is ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is CCOC(=O)C(C#N)=C1Sc2c(OC(=O)N(C)C)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C(=O)OCC)S3.
What is the InChIKey of ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The InChIKey is SIJSCVWKKRYXRM-ZCJKAFFOSA-N. The full InChI is InChI=1S/C24H22N4O8S4/c1-7-33-19(29)11(9-25)21-37-15-13(35-23(31)27(3)4)17-18(14(16(15)38-21)36-24(32)28(5)6)40-22(39-17)12(10-26)20(30)34-8-2/h7-8H2,1-6H3/b21-11-,22-12+.
What are the key properties of ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate has a molecular weight of 622.73 g/mol, XLogP of 4.80, 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-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is sourced from PubChem (CID 25190018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).