2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite

C23H22IN5O3S — CID 145382091

IUPAC2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite
SMILESCNC(=O)C(CCC=O)N1Cc2c(C#CCCCn3cc(C#CSI)nn3)cccc2C1=O
InChIInChI=1S/C23H22IN5O3S/c1-25-22(31)21(10-6-13-30)29-16-20-17(8-5-9-19(20)23(29)32)7-3-2-4-12-28-15-18(26-27-28)11-14-33-24/h5,8-9,13,15,21H,2,4,6,10,12,16H2,1H3,(H,25,31)
InChIKeyARVAWEWPGCKQCA-UHFFFAOYSA-N
MW575.43 g/mol
LogP2.55
Rot. Bonds8

About 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite

2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite (PubChem CID 145382091) has the molecular formula C23H22IN5O3S and a molecular weight of 575.43 g/mol. Its IUPAC name is 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite
PubChem CID145382091
Molecular FormulaC23H22IN5O3S
Molecular Weight575.43 g/mol
Exact Mass575.05
IUPAC Name2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite
SMILESCNC(=O)C(CCC=O)N1Cc2c(C#CCCCn3cc(C#CSI)nn3)cccc2C1=O
InChIInChI=1S/C23H22IN5O3S/c1-25-22(31)21(10-6-13-30)29-16-20-17(8-5-9-19(20)23(29)32)7-3-2-4-12-28-15-18(26-27-28)11-14-33-24/h5,8-9,13,15,21H,2,4,6,10,12,16H2,1H3,(H,25,31)
InChIKeyARVAWEWPGCKQCA-UHFFFAOYSA-N
XLogP2.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite (CID 145382091) is 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite is CNC(=O)C(CCC=O)N1Cc2c(C#CCCCn3cc(C#CSI)nn3)cccc2C1=O.
What is the InChIKey of 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite?
The InChIKey is ARVAWEWPGCKQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN5O3S/c1-25-22(31)21(10-6-13-30)29-16-20-17(8-5-9-19(20)23(29)32)7-3-2-4-12-28-15-18(26-27-28)11-14-33-24/h5,8-9,13,15,21H,2,4,6,10,12,16H2,1H3,(H,25,31).
What are the key properties of 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite?
2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite has a molecular weight of 575.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 145382091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).