2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide

C14H21N5O2S — CID 167819100

IUPAC2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILESCCN(CC)CCSCC(=O)Nc1[nH]nc2[nH]c(=O)ccc12
InChIInChI=1S/C14H21N5O2S/c1-3-19(4-2)7-8-22-9-12(21)16-14-10-5-6-11(20)15-13(10)17-18-14/h5-6H,3-4,7-9H2,1-2H3,(H3,15,16,17,18,20,21)
InChIKeyGNLMUKDUUXGFIV-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.26
Rot. Bonds8

About 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide

2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide (PubChem CID 167819100) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide
PubChem CID167819100
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILESCCN(CC)CCSCC(=O)Nc1[nH]nc2[nH]c(=O)ccc12
InChIInChI=1S/C14H21N5O2S/c1-3-19(4-2)7-8-22-9-12(21)16-14-10-5-6-11(20)15-13(10)17-18-14/h5-6H,3-4,7-9H2,1-2H3,(H3,15,16,17,18,20,21)
InChIKeyGNLMUKDUUXGFIV-UHFFFAOYSA-N
XLogP1.26
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide (CID 167819100) is 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide is CCN(CC)CCSCC(=O)Nc1[nH]nc2[nH]c(=O)ccc12.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide?
The InChIKey is GNLMUKDUUXGFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-3-19(4-2)7-8-22-9-12(21)16-14-10-5-6-11(20)15-13(10)17-18-14/h5-6H,3-4,7-9H2,1-2H3,(H3,15,16,17,18,20,21).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide?
2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide has a molecular weight of 323.42 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 167819100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).