2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

C24H20N2O10S4 — CID 167112396

IUPAC2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCC(=O)Oc1c2c(c(OC(=O)CC)c3c1SC(=C(C#N)C(=O)OCCO)S3)SC(=C(C#N)C(=O)OCCO)S2
InChIInChI=1S/C24H20N2O10S4/c1-3-13(29)35-15-17-19(39-23(37-17)11(9-25)21(31)33-7-5-27)16(36-14(30)4-2)20-18(15)38-24(40-20)12(10-26)22(32)34-8-6-28/h27-28H,3-8H2,1-2H3/b23-11-,24-12+
InChIKeyGTVWTWUGJUJYCS-QEUMEHMPSA-N
MW624.70 g/mol
LogP3.25
Rot. Bonds10

About 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (PubChem CID 167112396) has the molecular formula C24H20N2O10S4 and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
PubChem CID167112396
Molecular FormulaC24H20N2O10S4
Molecular Weight624.70 g/mol
Exact Mass624.00
IUPAC Name2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCCC(=O)Oc1c2c(c(OC(=O)CC)c3c1SC(=C(C#N)C(=O)OCCO)S3)SC(=C(C#N)C(=O)OCCO)S2
InChIInChI=1S/C24H20N2O10S4/c1-3-13(29)35-15-17-19(39-23(37-17)11(9-25)21(31)33-7-5-27)16(36-14(30)4-2)20-18(15)38-24(40-20)12(10-26)22(32)34-8-6-28/h27-28H,3-8H2,1-2H3/b23-11-,24-12+
InChIKeyGTVWTWUGJUJYCS-QEUMEHMPSA-N
XLogP3.25
TPSA193.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The IUPAC name of 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (CID 167112396) is 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The canonical SMILES for 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is CCC(=O)Oc1c2c(c(OC(=O)CC)c3c1SC(=C(C#N)C(=O)OCCO)S3)SC(=C(C#N)C(=O)OCCO)S2.
What is the InChIKey of 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The InChIKey is GTVWTWUGJUJYCS-QEUMEHMPSA-N. The full InChI is InChI=1S/C24H20N2O10S4/c1-3-13(29)35-15-17-19(39-23(37-17)11(9-25)21(31)33-7-5-27)16(36-14(30)4-2)20-18(15)38-24(40-20)12(10-26)22(32)34-8-6-28/h27-28H,3-8H2,1-2H3/b23-11-,24-12+.
What are the key properties of 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate has a molecular weight of 624.70 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is sourced from PubChem (CID 167112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).