(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate

C23H36N2O4S2 — CID 175528255

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H36N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-22(30)31-23(2,18-24)17-16-21(28)29-25-19(26)14-15-20(25)27/h3-17H2,1-2H3
InChIKeyNJAGHETXVVFVNH-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.03
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate (PubChem CID 175528255) has the molecular formula C23H36N2O4S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
PubChem CID175528255
Molecular FormulaC23H36N2O4S2
Molecular Weight468.69 g/mol
Exact Mass468.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H36N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-22(30)31-23(2,18-24)17-16-21(28)29-25-19(26)14-15-20(25)27/h3-17H2,1-2H3
InChIKeyNJAGHETXVVFVNH-UHFFFAOYSA-N
XLogP6.03
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
CID 141487182

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate (CID 175528255) is (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate is CCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate?
The InChIKey is NJAGHETXVVFVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-22(30)31-23(2,18-24)17-16-21(28)29-25-19(26)14-15-20(25)27/h3-17H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate has a molecular weight of 468.69 g/mol, XLogP of 6.03, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate is sourced from PubChem (CID 175528255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).