N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide

C17H19N5O2S — CID 23401128

IUPACN,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C17H19N5O2S/c1-3-21(4-2)16(24)13(11-8-6-5-7-9-11)22-10-18-14-12(17(22)25)15(23)20-19-14/h5-10,13H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyHMEVRPHPWYQGBO-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.24
Rot. Bonds5

About N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide

N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide (PubChem CID 23401128) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide
PubChem CID23401128
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C17H19N5O2S/c1-3-21(4-2)16(24)13(11-8-6-5-7-9-11)22-10-18-14-12(17(22)25)15(23)20-19-14/h5-10,13H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyHMEVRPHPWYQGBO-UHFFFAOYSA-N
XLogP2.24
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide (CID 23401128) is N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S.
What is the InChIKey of N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide?
The InChIKey is HMEVRPHPWYQGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-21(4-2)16(24)13(11-8-6-5-7-9-11)22-10-18-14-12(17(22)25)15(23)20-19-14/h5-10,13H,3-4H2,1-2H3,(H2,19,20,23).
What are the key properties of N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide?
N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide has a molecular weight of 357.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetamide is sourced from PubChem (CID 23401128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).