2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C24H21N3O4S2 — CID 24563675

About 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 24563675) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

• Compound Name: 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
• PubChem CID: 24563675
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
• SMILES: O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
• InChI: InChI=1S/C24H21N3O4S2/c28-20(26-15-6-7-17-18(11-15)31-24(30-17)8-2-1-3-9-24)12-27-14-25-22-21(23(27)29)16(13-33-22)19-5-4-10-32-19/h4-7,10-11,13-14H,1-3,8-9,12H2,(H,26,28)
• InChIKey: DMMHXOJZOYCPKD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The IUPAC name of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 24563675) is 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

What is the SMILES notation for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The canonical SMILES for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.

What is the InChIKey of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The InChIKey is DMMHXOJZOYCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-20(26-15-6-7-17-18(11-15)31-24(30-17)8-2-1-3-9-24)12-27-14-25-22-21(23(27)29)16(13-33-22)19-5-4-10-32-19/h4-7,10-11,13-14H,1-3,8-9,12H2,(H,26,28).

What are the key properties of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 479.58 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 24563675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).