3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C24H16ClFN2O2S — CID 20875571

IUPAC3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H16ClFN2O2S/c1-14-6-9-16(25)12-19(14)28-23(29)22-21(18-4-2-3-5-20(18)31-22)27(24(28)30)13-15-7-10-17(26)11-8-15/h2-12H,13H2,1H3
InChIKeyFKBKLBXRKZBPFR-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.52
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875571) has the molecular formula C24H16ClFN2O2S and a molecular weight of 450.92 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875571
Molecular FormulaC24H16ClFN2O2S
Molecular Weight450.92 g/mol
Exact Mass450.06
IUPAC Name3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H16ClFN2O2S/c1-14-6-9-16(25)12-19(14)28-23(29)22-21(18-4-2-3-5-20(18)31-22)27(24(28)30)13-15-7-10-17(26)11-8-15/h2-12H,13H2,1H3
InChIKeyFKBKLBXRKZBPFR-UHFFFAOYSA-N
XLogP5.52
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-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 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875571) is 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FKBKLBXRKZBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S/c1-14-6-9-16(25)12-19(14)28-23(29)22-21(18-4-2-3-5-20(18)31-22)27(24(28)30)13-15-7-10-17(26)11-8-15/h2-12H,13H2,1H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 450.92 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).