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

C15H18N6O4S — CID 58314500

IUPAC(3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C15H18N6O4S/c1-3-25-5-4-16-14-20-15(26(2)24)19-12-10(8-17-21(12)14)6-9-7-11(22)18-13(9)23/h6,8H,3-5,7H2,1-2H3,(H,16,19,20)(H,18,22,23)/b9-6+
InChIKeyMWQAMYPVFZXIKI-RMKNXTFCSA-N
MW378.41 g/mol
LogP-0.26
Rot. Bonds7

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

(3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314500) has the molecular formula C15H18N6O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314500
Molecular FormulaC15H18N6O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name(3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C15H18N6O4S/c1-3-25-5-4-16-14-20-15(26(2)24)19-12-10(8-17-21(12)14)6-9-7-11(22)18-13(9)23/h6,8H,3-5,7H2,1-2H3,(H,16,19,20)(H,18,22,23)/b9-6+
InChIKeyMWQAMYPVFZXIKI-RMKNXTFCSA-N
XLogP-0.26
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-0.26
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-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314500) is (3E)-3-[[4-(2-ethoxyethylamino)-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-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCOCCNc1nc(S(C)=O)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MWQAMYPVFZXIKI-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18N6O4S/c1-3-25-5-4-16-14-20-15(26(2)24)19-12-10(8-17-21(12)14)6-9-7-11(22)18-13(9)23/h6,8H,3-5,7H2,1-2H3,(H,16,19,20)(H,18,22,23)/b9-6+.
What are the key properties of (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 378.41 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-ethoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).