2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one

C26H27N3O4S2 — CID 2457889

About 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one

2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2457889) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2457889
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1c(C)sc2nc(SCC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)n(CC)c(=O)c12
• InChI: InChI=1S/C26H27N3O4S2/c1-6-18-16(5)35-24-23(18)25(31)28(7-2)26(27-24)34-12-20(30)19-10-14(3)29(15(19)4)17-8-9-21-22(11-17)33-13-32-21/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: XEZOABJFUKDTCO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 75.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one (CID 2457889) is 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2nc(SCC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)n(CC)c(=O)c12.

What is the InChIKey of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is XEZOABJFUKDTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-6-18-16(5)35-24-23(18)25(31)28(7-2)26(27-24)34-12-20(30)19-10-14(3)29(15(19)4)17-8-9-21-22(11-17)33-13-32-21/h8-11H,6-7,12-13H2,1-5H3.

What are the key properties of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one?

2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 509.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,5-diethyl-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2457889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).