3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C25H31N3O5S2 — CID 91190912

About 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 91190912) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 91190912
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CCn1c(O)c(C=C=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c(=O)n(CC)c1=S
• InChI: InChI=1S/C25H31N3O5S2/c1-5-26-22(29)18(23(30)27(6-2)24(26)34)12-7-10-15-21-25(3,4)19-13-8-9-14-20(19)28(21)16-11-17-35(31,32)33/h8-10,12-15,29H,5-6,11,16-17H2,1-4H3,(H,31,32,33)
• InChIKey: MLFSGQYUDKVTQO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 104.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 91190912) is 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CCn1c(O)c(C=C=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c(=O)n(CC)c1=S.

What is the InChIKey of 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is MLFSGQYUDKVTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-5-26-22(29)18(23(30)27(6-2)24(26)34)12-7-10-15-21-25(3,4)19-13-8-9-14-20(19)28(21)16-11-17-35(31,32)33/h8-10,12-15,29H,5-6,11,16-17H2,1-4H3,(H,31,32,33).

What are the key properties of 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 517.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91190912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).