3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C23H13BrF2N2O2S — CID 20875586

IUPAC3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Br)cc1F
InChIInChI=1S/C23H13BrF2N2O2S/c24-14-7-10-18(17(26)11-14)28-22(29)21-20(16-3-1-2-4-19(16)31-21)27(23(28)30)12-13-5-8-15(25)9-6-13/h1-11H,12H2
InChIKeyGISPEXPSXVESTG-UHFFFAOYSA-N
MW499.34 g/mol
LogP5.46
Rot. Bonds3

About 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875586) has the molecular formula C23H13BrF2N2O2S and a molecular weight of 499.34 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875586
Molecular FormulaC23H13BrF2N2O2S
Molecular Weight499.34 g/mol
Exact Mass497.98
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Br)cc1F
InChIInChI=1S/C23H13BrF2N2O2S/c24-14-7-10-18(17(26)11-14)28-22(29)21-20(16-3-1-2-4-19(16)31-21)27(23(28)30)12-13-5-8-15(25)9-6-13/h1-11H,12H2
InChIKeyGISPEXPSXVESTG-UHFFFAOYSA-N
XLogP5.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875586) is 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GISPEXPSXVESTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrF2N2O2S/c24-14-7-10-18(17(26)11-14)28-22(29)21-20(16-3-1-2-4-19(16)31-21)27(23(28)30)12-13-5-8-15(25)9-6-13/h1-11H,12H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 499.34 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).