(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate

C26H28N2O8S3 — CID 59539890

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate
SMILESCSC(SCCCSOOO)=C1c2ccccc2N(CCCOC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C26H28N2O8S3/c1-37-25(38-16-7-17-39-36-35-32)24-18-8-2-4-10-20(18)27(21-11-5-3-9-19(21)24)14-6-15-33-26(31)34-28-22(29)12-13-23(28)30/h2-5,8-11,32H,6-7,12-17H2,1H3
InChIKeyNFGOZEQBSGLRJM-UHFFFAOYSA-N
MW592.72 g/mol
LogP6.02
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate

(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate (PubChem CID 59539890) has the molecular formula C26H28N2O8S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate
PubChem CID59539890
Molecular FormulaC26H28N2O8S3
Molecular Weight592.72 g/mol
Exact Mass592.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate
SMILESCSC(SCCCSOOO)=C1c2ccccc2N(CCCOC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C26H28N2O8S3/c1-37-25(38-16-7-17-39-36-35-32)24-18-8-2-4-10-20(18)27(21-11-5-3-9-19(21)24)14-6-15-33-26(31)34-28-22(29)12-13-23(28)30/h2-5,8-11,32H,6-7,12-17H2,1H3
InChIKeyNFGOZEQBSGLRJM-UHFFFAOYSA-N
XLogP6.02
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
CID 161259340
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate
CID 91083645
(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate
CID 58608043
4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid
CID 58100781
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
(2,5-dioxopyrrolidin-1-yl) 2-(5-tritiopentyldisulfanyl)ethyl carbonate
CID 58371253
lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
CID 159158034
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate (CID 59539890) is (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate is CSC(SCCCSOOO)=C1c2ccccc2N(CCCOC(=O)ON2C(=O)CCC2=O)c2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate?
The InChIKey is NFGOZEQBSGLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S3/c1-37-25(38-16-7-17-39-36-35-32)24-18-8-2-4-10-20(18)27(21-11-5-3-9-19(21)24)14-6-15-33-26(31)34-28-22(29)12-13-23(28)30/h2-5,8-11,32H,6-7,12-17H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate has a molecular weight of 592.72 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate is sourced from PubChem (CID 59539890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).