N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H23N3O4S2 — CID 5084818

About N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5084818) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 5084818
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1
• InChI: InChI=1S/C24H23N3O4S2/c1-15-11-18-22(33-15)23(29)27(10-9-16-5-3-2-4-6-16)24(26-18)32-13-21(28)25-17-7-8-19-20(12-17)31-14-30-19/h2-8,12,15H,9-11,13-14H2,1H3,(H,25,28)
• InChIKey: FNZBTBKCXVVTLH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5084818) is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is FNZBTBKCXVVTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-15-11-18-22(33-15)23(29)27(10-9-16-5-3-2-4-6-16)24(26-18)32-13-21(28)25-17-7-8-19-20(12-17)31-14-30-19/h2-8,12,15H,9-11,13-14H2,1H3,(H,25,28).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5084818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).