(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C42H48N18O12S3 — CID 161438351

About (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 161438351) has the molecular formula C42H48N18O12S3 and a molecular weight of 1093.16 g/mol. Its IUPAC name is (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 161438351
• Molecular Formula: C42H48N18O12S3
• Molecular Weight: 1093.16 g/mol
• Exact Mass: 1092.29
• IUPAC Name: (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: COCCNc1nc(S(C)(=O)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.COCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.COCCNc1nc(SC)nc2c(/C=C3\CC(=O)NC3=O)cnn12
• InChI: InChI=1S/C14H16N6O5S.C14H16N6O4S.C14H16N6O3S/c1-25-4-3-15-13-19-14(26(2,23)24)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22;1-24-4-3-15-13-19-14(25(2)23)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22;1-23-4-3-15-13-19-14(24-2)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22/h5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22);5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22);5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22)/b3*8-5+
• InChIKey: VYYCGRDTQAHTLA-ZGBLNLATSA-N
• XLogP: -1.30
• TPSA: 382.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.16
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 161438351) is (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(S(C)(=O)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.COCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.COCCNc1nc(SC)nc2c(/C=C3\CC(=O)NC3=O)cnn12.

What is the InChIKey of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is VYYCGRDTQAHTLA-ZGBLNLATSA-N. The full InChI is InChI=1S/C14H16N6O5S.C14H16N6O4S.C14H16N6O3S/c1-25-4-3-15-13-19-14(26(2,23)24)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22;1-24-4-3-15-13-19-14(25(2)23)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22;1-23-4-3-15-13-19-14(24-2)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22/h5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22);5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22);5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22)/b3*8-5+.

What are the key properties of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1093.16 g/mol, XLogP of -1.30, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 161438351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).