N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C21H20N4O4S4 — CID 16542372

About N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 16542372) has the molecular formula C21H20N4O4S4 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 16542372
• Molecular Formula: C21H20N4O4S4
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.04
• IUPAC Name: N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)cc1
• InChI: InChI=1S/C21H20N4O4S4/c1-24(2)33(28,29)14-8-6-13(7-9-14)22-17(26)12-32-21-23-19-18(20(27)25(21)3)15(11-31-19)16-5-4-10-30-16/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: OHGVQAMBHWATQV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 16542372) is N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)cc1.

What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is OHGVQAMBHWATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S4/c1-24(2)33(28,29)14-8-6-13(7-9-14)22-17(26)12-32-21-23-19-18(20(27)25(21)3)15(11-31-19)16-5-4-10-30-16/h4-11H,12H2,1-3H3,(H,22,26).

What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 520.68 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).