N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C21H15Br2N3O2S — CID 44636416

About N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 44636416) has the molecular formula C21H15Br2N3O2S and a molecular weight of 533.25 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 44636416
• Molecular Formula: C21H15Br2N3O2S
• Molecular Weight: 533.25 g/mol
• Exact Mass: 530.93
• IUPAC Name: N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: Cc1sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2c1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H15Br2N3O2S/c1-12-18(13-2-4-14(22)5-3-13)19-20(29-12)24-11-26(21(19)28)10-17(27)25-16-8-6-15(23)7-9-16/h2-9,11H,10H2,1H3,(H,25,27)
• InChIKey: NXPZZUAUAXSQDQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.25
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 44636416) is N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2c1-c1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is NXPZZUAUAXSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N3O2S/c1-12-18(13-2-4-14(22)5-3-13)19-20(29-12)24-11-26(21(19)28)10-17(27)25-16-8-6-15(23)7-9-16/h2-9,11H,10H2,1H3,(H,25,27).

What are the key properties of N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 533.25 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 44636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).