2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C20H18BrN5O2S2 — CID 28528240

About 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 28528240) has the molecular formula C20H18BrN5O2S2 and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 28528240
• Molecular Formula: C20H18BrN5O2S2
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.01
• IUPAC Name: 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCc1nnc(NC(=O)Cn2cnc3sc(CC)c(-c4ccc(Br)cc4)c3c2=O)s1
• InChI: InChI=1S/C20H18BrN5O2S2/c1-3-13-16(11-5-7-12(21)8-6-11)17-18(29-13)22-10-26(19(17)28)9-14(27)23-20-25-24-15(4-2)30-20/h5-8,10H,3-4,9H2,1-2H3,(H,23,25,27)
• InChIKey: YHXRYGLFWFJJIZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 28528240) is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)Cn2cnc3sc(CC)c(-c4ccc(Br)cc4)c3c2=O)s1.

What is the InChIKey of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is YHXRYGLFWFJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S2/c1-3-13-16(11-5-7-12(21)8-6-11)17-18(29-13)22-10-26(19(17)28)9-14(27)23-20-25-24-15(4-2)30-20/h5-8,10H,3-4,9H2,1-2H3,(H,23,25,27).

What are the key properties of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 504.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 28528240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).