2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide

C22H18BrN3O4S — CID 40862675

About 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 40862675) has the molecular formula C22H18BrN3O4S and a molecular weight of 500.37 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 40862675
• Molecular Formula: C22H18BrN3O4S
• Molecular Weight: 500.37 g/mol
• Exact Mass: 499.02
• IUPAC Name: 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1OC
• InChI: InChI=1S/C22H18BrN3O4S/c1-29-17-8-7-15(9-18(17)30-2)25-19(27)10-26-12-24-21-20(22(26)28)16(11-31-21)13-3-5-14(23)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,25,27)
• InChIKey: VZMCCPQDRIYDLI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 40862675) is 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1OC.

What is the InChIKey of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is VZMCCPQDRIYDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4S/c1-29-17-8-7-15(9-18(17)30-2)25-19(27)10-26-12-24-21-20(22(26)28)16(11-31-21)13-3-5-14(23)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,25,27).

What are the key properties of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?

2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 500.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 40862675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).