4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione

C13Cl4F4N2O2S — CID 3587841

IUPAC4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Sc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13Cl4F4N2O2S/c14-3-1-2(4(15)6(17)5(3)16)13(25)23(12(1)24)26-9-7(18)10(20)22-11(21)8(9)19
InChIKeyRIAZVALSYSMLDC-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.55
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione (PubChem CID 3587841) has the molecular formula C13Cl4F4N2O2S and a molecular weight of 466.03 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione
PubChem CID3587841
Molecular FormulaC13Cl4F4N2O2S
Molecular Weight466.03 g/mol
Exact Mass463.84
IUPAC Name4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Sc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13Cl4F4N2O2S/c14-3-1-2(4(15)6(17)5(3)16)13(25)23(12(1)24)26-9-7(18)10(20)22-11(21)8(9)19
InChIKeyRIAZVALSYSMLDC-UHFFFAOYSA-N
XLogP5.55
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione (CID 3587841) is 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Sc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione?
The InChIKey is RIAZVALSYSMLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13Cl4F4N2O2S/c14-3-1-2(4(15)6(17)5(3)16)13(25)23(12(1)24)26-9-7(18)10(20)22-11(21)8(9)19.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione has a molecular weight of 466.03 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 3587841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).