ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

C23H22N4O6S4 — CID 58322020

IUPACethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]/C(CC)=C1\Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)S/C(=C(\C#N)C(=O)OCC)S3
InChIInChI=1S/C23H22N4O6S4/c1-7-12(26-4)22-36-17-14(32-13(28)10-25-3)16-18(15(19(17)37-22)33-23(30)27(5)6)35-21(34-16)11(9-24)20(29)31-8-2/h25H,7-8,10H2,1-3,5-6H3/b21-11+,22-12+
InChIKeyLTSULKGJLRZKFH-XHQRYOPUSA-N
MW578.72 g/mol
LogP5.06
Rot. Bonds7

About ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (PubChem CID 58322020) has the molecular formula C23H22N4O6S4 and a molecular weight of 578.72 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
PubChem CID58322020
Molecular FormulaC23H22N4O6S4
Molecular Weight578.72 g/mol
Exact Mass578.04
IUPAC Nameethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]/C(CC)=C1\Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)S/C(=C(\C#N)C(=O)OCC)S3
InChIInChI=1S/C23H22N4O6S4/c1-7-12(26-4)22-36-17-14(32-13(28)10-25-3)16-18(15(19(17)37-22)33-23(30)27(5)6)35-21(34-16)11(9-24)20(29)31-8-2/h25H,7-8,10H2,1-3,5-6H3/b21-11+,22-12+
InChIKeyLTSULKGJLRZKFH-XHQRYOPUSA-N
XLogP5.06
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (CID 58322020) is ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[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-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is [C-]#[N+]/C(CC)=C1\Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)S/C(=C(\C#N)C(=O)OCC)S3.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The InChIKey is LTSULKGJLRZKFH-XHQRYOPUSA-N. The full InChI is InChI=1S/C23H22N4O6S4/c1-7-12(26-4)22-36-17-14(32-13(28)10-25-3)16-18(15(19(17)37-22)33-23(30)27(5)6)35-21(34-16)11(9-24)20(29)31-8-2/h25H,7-8,10H2,1-3,5-6H3/b21-11+,22-12+.
What are the key properties of ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate has a molecular weight of 578.72 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(6E)-8-(dimethylcarbamoyloxy)-6-(1-isocyanopropylidene)-4-[2-(methylamino)acetyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is sourced from PubChem (CID 58322020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).