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

C14H16N6O4S — CID 58196413

IUPAC(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C14H16N6O4S/c1-24-4-3-15-13-19-14(25(2)23)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22/h5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22)/b8-5+
InChIKeyCBKYIZWPZVLNII-VMPITWQZSA-N
MW364.39 g/mol
LogP-0.65
Rot. Bonds6

About (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-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196413) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196413
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C14H16N6O4S/c1-24-4-3-15-13-19-14(25(2)23)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22/h5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22)/b8-5+
InChIKeyCBKYIZWPZVLNII-VMPITWQZSA-N
XLogP-0.65
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196413) is (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[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-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CBKYIZWPZVLNII-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16N6O4S/c1-24-4-3-15-13-19-14(25(2)23)18-11-9(7-16-20(11)13)5-8-6-10(21)17-12(8)22/h5,7H,3-4,6H2,1-2H3,(H,15,18,19)(H,17,21,22)/b8-5+.
What are the key properties of (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-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 364.39 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).