5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H16Cl2N2O2S — CID 28890227

About 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890227) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 28890227
• Molecular Formula: C21H16Cl2N2O2S
• Molecular Weight: 431.34 g/mol
• Exact Mass: 430.03
• IUPAC Name: 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1Cc1nc2sc(C)c(-c3ccc(Cl)c(Cl)c3)c2c(=O)[nH]1
• InChI: InChI=1S/C21H16Cl2N2O2S/c1-11-18(13-7-8-14(22)15(23)9-13)19-20(26)24-17(25-21(19)28-11)10-12-5-3-4-6-16(12)27-2/h3-9H,10H2,1-2H3,(H,24,25,26)
• InChIKey: KDQHPRZGESVZBT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.34
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890227) is 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccccc1Cc1nc2sc(C)c(-c3ccc(Cl)c(Cl)c3)c2c(=O)[nH]1.

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

The InChIKey is KDQHPRZGESVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-11-18(13-7-8-14(22)15(23)9-13)19-20(26)24-17(25-21(19)28-11)10-12-5-3-4-6-16(12)27-2/h3-9H,10H2,1-2H3,(H,24,25,26).

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

5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.34 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).