5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H16Cl2N2OS — CID 28890403

About 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890403) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 28890403
• Molecular Formula: C21H16Cl2N2OS
• Molecular Weight: 415.35 g/mol
• Exact Mass: 414.04
• IUPAC Name: 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(-c2c(C)sc3nc(Cc4ccc(Cl)cc4)[nH]c(=O)c23)ccc1Cl
• InChI: InChI=1S/C21H16Cl2N2OS/c1-11-9-14(5-8-16(11)23)18-12(2)27-21-19(18)20(26)24-17(25-21)10-13-3-6-15(22)7-4-13/h3-9H,10H2,1-2H3,(H,24,25,26)
• InChIKey: CWRBTXJYXIAWEL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.35
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890403) is 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc(-c2c(C)sc3nc(Cc4ccc(Cl)cc4)[nH]c(=O)c23)ccc1Cl.

What is the InChIKey of 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is CWRBTXJYXIAWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c1-11-9-14(5-8-16(11)23)18-12(2)27-21-19(18)20(26)24-17(25-21)10-13-3-6-15(22)7-4-13/h3-9H,10H2,1-2H3,(H,24,25,26).

What are the key properties of 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.35 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).