2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

C23H12ClFN2O2S — CID 2034005

IUPAC2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C23H12ClFN2O2S/c24-14-10-8-13(9-11-14)21-26-22-19(20(28)17-6-1-2-7-18(17)30-22)23(29)27(21)16-5-3-4-15(25)12-16/h1-12H
InChIKeyMSHXQZMCHXOOSM-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.42
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 2034005) has the molecular formula C23H12ClFN2O2S and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID2034005
Molecular FormulaC23H12ClFN2O2S
Molecular Weight434.88 g/mol
Exact Mass434.03
IUPAC Name2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C23H12ClFN2O2S/c24-14-10-8-13(9-11-14)21-26-22-19(20(28)17-6-1-2-7-18(17)30-22)23(29)27(21)16-5-3-4-15(25)12-16/h1-12H
InChIKeyMSHXQZMCHXOOSM-UHFFFAOYSA-N
XLogP5.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (CID 2034005) is 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is O=c1c2ccccc2sc2nc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c(=O)c12.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is MSHXQZMCHXOOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClFN2O2S/c24-14-10-8-13(9-11-14)21-26-22-19(20(28)17-6-1-2-7-18(17)30-22)23(29)27(21)16-5-3-4-15(25)12-16/h1-12H.
What are the key properties of 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 434.88 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3-fluorophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 2034005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).