N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H23N3O5S2 — CID 2155329

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155329) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 2155329
• Molecular Formula: C24H23N3O5S2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.11
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1
• InChI: InChI=1S/C24H23N3O5S2/c1-2-30-17-6-4-16(5-7-17)27-23(29)22-18(9-12-33-22)26-24(27)34-14-21(28)25-15-3-8-19-20(13-15)32-11-10-31-19/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
• InChIKey: OWDPWYIEQMRRIP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155329) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is OWDPWYIEQMRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-2-30-17-6-4-16(5-7-17)27-23(29)22-18(9-12-33-22)26-24(27)34-14-21(28)25-15-3-8-19-20(13-15)32-11-10-31-19/h3-8,13H,2,9-12,14H2,1H3,(H,25,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 497.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).