3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C25H23ClN2O2S — CID 22429298

About 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 22429298) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 22429298
• Molecular Formula: C25H23ClN2O2S
• Molecular Weight: 450.99 g/mol
• Exact Mass: 450.12
• IUPAC Name: 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCC4)c(C)c1
• InChI: InChI=1S/C25H23ClN2O2S/c1-15-7-8-17(16(2)13-15)14-27-24-22(20-5-3-4-6-21(20)31-24)23(29)28(25(27)30)19-11-9-18(26)10-12-19/h7-13H,3-6,14H2,1-2H3
• InChIKey: NXBQDBVBYKRESE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 44.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 22429298) is 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCC4)c(C)c1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is NXBQDBVBYKRESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-15-7-8-17(16(2)13-15)14-27-24-22(20-5-3-4-6-21(20)31-24)23(29)28(25(27)30)19-11-9-18(26)10-12-19/h7-13H,3-6,14H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?

3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 450.99 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22429298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).