2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione

C28H19Cl2N5O2S — CID 69187346

IUPAC2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H19Cl2N5O2S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(36)22-3-1-2-4-23(22)27(35)37)32-28-34-33-25(38-28)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,32,34)/t21-/m1/s1
InChIKeyIDNQDPCQJSZJOS-OAQYLSRUSA-N
MW560.47 g/mol
LogP6.38
Rot. Bonds7

About 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione

2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione (PubChem CID 69187346) has the molecular formula C28H19Cl2N5O2S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
PubChem CID69187346
Molecular FormulaC28H19Cl2N5O2S
Molecular Weight560.47 g/mol
Exact Mass559.06
IUPAC Name2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H19Cl2N5O2S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(36)22-3-1-2-4-23(22)27(35)37)32-28-34-33-25(38-28)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,32,34)/t21-/m1/s1
InChIKeyIDNQDPCQJSZJOS-OAQYLSRUSA-N
XLogP6.38
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione (CID 69187346) is 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The InChIKey is IDNQDPCQJSZJOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H19Cl2N5O2S/c29-20-8-7-17(24(30)13-20)12-21(15-35-26(36)22-3-1-2-4-23(22)27(35)37)32-28-34-33-25(38-28)18-5-6-19-14-31-10-9-16(19)11-18/h1-11,13-14,21H,12,15H2,(H,32,34)/t21-/m1/s1.
What are the key properties of 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione has a molecular weight of 560.47 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(2,4-dichlorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).