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

C21H16BrClN2OS — CID 28888480

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

5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28888480) has the molecular formula C21H16BrClN2OS and a molecular weight of 459.80 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 28888480
• Molecular Formula: C21H16BrClN2OS
• Molecular Weight: 459.80 g/mol
• Exact Mass: 457.99
• IUPAC Name: 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1sc2nc(Cc3cccc(Cl)c3)[nH]c(=O)c2c1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H16BrClN2OS/c1-2-16-18(13-6-8-14(22)9-7-13)19-20(26)24-17(25-21(19)27-16)11-12-4-3-5-15(23)10-12/h3-10H,2,11H2,1H3,(H,24,25,26)
• InChIKey: LKCZKBRCCZCFHK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28888480) is 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(Cc3cccc(Cl)c3)[nH]c(=O)c2c1-c1ccc(Br)cc1.

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

The InChIKey is LKCZKBRCCZCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2OS/c1-2-16-18(13-6-8-14(22)9-7-13)19-20(26)24-17(25-21(19)27-16)11-12-4-3-5-15(23)10-12/h3-10H,2,11H2,1H3,(H,24,25,26).

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

5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 459.80 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28888480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).