3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid

C20H10N4O6S4 — CID 25190074

IUPAC3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid
SMILESN#CC(C#N)=C1Sc2c(OCCC(=O)O)c3c(c(OCCC(=O)O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C20H10N4O6S4/c21-5-9(6-22)19-31-15-13(29-3-1-11(25)26)16-18(34-20(32-16)10(7-23)8-24)14(17(15)33-19)30-4-2-12(27)28/h1-4H2,(H,25,26)(H,27,28)
InChIKeyCTGCKVRNCOMGCC-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.31
Rot. Bonds8

About 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid

3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid (PubChem CID 25190074) has the molecular formula C20H10N4O6S4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid
PubChem CID25190074
Molecular FormulaC20H10N4O6S4
Molecular Weight530.59 g/mol
Exact Mass529.95
IUPAC Name3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid
SMILESN#CC(C#N)=C1Sc2c(OCCC(=O)O)c3c(c(OCCC(=O)O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C20H10N4O6S4/c21-5-9(6-22)19-31-15-13(29-3-1-11(25)26)16-18(34-20(32-16)10(7-23)8-24)14(17(15)33-19)30-4-2-12(27)28/h1-4H2,(H,25,26)(H,27,28)
InChIKeyCTGCKVRNCOMGCC-UHFFFAOYSA-N
XLogP4.31
TPSA188.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid?
The IUPAC name of 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid (CID 25190074) is 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid is N#CC(C#N)=C1Sc2c(OCCC(=O)O)c3c(c(OCCC(=O)O)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid?
The InChIKey is CTGCKVRNCOMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O6S4/c21-5-9(6-22)19-31-15-13(29-3-1-11(25)26)16-18(34-20(32-16)10(7-23)8-24)14(17(15)33-19)30-4-2-12(27)28/h1-4H2,(H,25,26)(H,27,28).
What are the key properties of 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid?
3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid has a molecular weight of 530.59 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(2-carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid is sourced from PubChem (CID 25190074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).