2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H24N2O2S — CID 4134213

About 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4134213) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4134213
• Molecular Formula: C25H24N2O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.16
• IUPAC Name: 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2C)CCCC4)c1
• InChI: InChI=1S/C25H24N2O2S/c1-16-8-3-4-9-18(16)15-27-23(17-10-7-11-19(14-17)29-2)26-24-22(25(27)28)20-12-5-6-13-21(20)30-24/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3
• InChIKey: RKGPFNMNOGTBQL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4134213) is 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2C)CCCC4)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is RKGPFNMNOGTBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-16-8-3-4-9-18(16)15-27-23(17-10-7-11-19(14-17)29-2)26-24-22(25(27)28)20-12-5-6-13-21(20)30-24/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3.

What are the key properties of 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4134213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).