5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C26H28ClN3O2S — CID 42839587

About 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839587) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42839587
• Molecular Formula: C26H28ClN3O2S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.16
• IUPAC Name: 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(C)CCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(O)c1ccccc1
• InChI: InChI=1S/C26H28ClN3O2S/c1-17(2)12-13-30(14-22(31)19-6-4-3-5-7-19)15-23-28-25(32)24-21(16-33-26(24)29-23)18-8-10-20(27)11-9-18/h3-11,16-17,22,31H,12-15H2,1-2H3,(H,28,29,32)
• InChIKey: KTGQDCCMKJHXBZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839587) is 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)CCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(O)c1ccccc1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is KTGQDCCMKJHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-17(2)12-13-30(14-22(31)19-6-4-3-5-7-19)15-23-28-25(32)24-21(16-33-26(24)29-23)18-8-10-20(27)11-9-18/h3-11,16-17,22,31H,12-15H2,1-2H3,(H,28,29,32).

What are the key properties of 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 482.05 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).