4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione

C22H17FN2O2S — CID 1490639

IUPAC4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(C)nc(SCc4ccccc4F)c3C2=O)cc1
InChIInChI=1S/C22H17FN2O2S/c1-13-7-9-16(10-8-13)25-21(26)17-11-14(2)24-20(19(17)22(25)27)28-12-15-5-3-4-6-18(15)23/h3-11H,12H2,1-2H3
InChIKeyQDBXRRHVWAXCGH-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.93
Rot. Bonds4

About 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione

4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 1490639) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID1490639
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(C)nc(SCc4ccccc4F)c3C2=O)cc1
InChIInChI=1S/C22H17FN2O2S/c1-13-7-9-16(10-8-13)25-21(26)17-11-14(2)24-20(19(17)22(25)27)28-12-15-5-3-4-6-18(15)23/h3-11H,12H2,1-2H3
InChIKeyQDBXRRHVWAXCGH-UHFFFAOYSA-N
XLogP4.93
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione (CID 1490639) is 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione is Cc1ccc(N2C(=O)c3cc(C)nc(SCc4ccccc4F)c3C2=O)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is QDBXRRHVWAXCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-13-7-9-16(10-8-13)25-21(26)17-11-14(2)24-20(19(17)22(25)27)28-12-15-5-3-4-6-18(15)23/h3-11H,12H2,1-2H3.
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 392.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-2-(4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 1490639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).