3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C25H19ClN2O2S — CID 20875552

IUPAC3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C25H19ClN2O2S/c1-15-11-12-16(2)17(13-15)14-27-22-18-7-3-6-10-21(18)31-23(22)24(29)28(25(27)30)20-9-5-4-8-19(20)26/h3-13H,14H2,1-2H3
InChIKeySZHUZCKCOLGDQI-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.69
Rot. Bonds3

About 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875552) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875552
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C25H19ClN2O2S/c1-15-11-12-16(2)17(13-15)14-27-22-18-7-3-6-10-21(18)31-23(22)24(29)28(25(27)30)20-9-5-4-8-19(20)26/h3-13H,14H2,1-2H3
InChIKeySZHUZCKCOLGDQI-UHFFFAOYSA-N
XLogP5.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875552) is 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3sc4ccccc4c32)c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SZHUZCKCOLGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c1-15-11-12-16(2)17(13-15)14-27-22-18-7-3-6-10-21(18)31-23(22)24(29)28(25(27)30)20-9-5-4-8-19(20)26/h3-13H,14H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 446.96 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).