2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide

C19H19N5O3S — CID 25354439

IUPAC2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c(C#N)c(C)c1C
InChIInChI=1S/C19H19N5O3S/c1-8-9(2)13(6-20)19(21-10(8)3)28-7-14(25)22-18-16-15(12(5)27-18)11(4)23-24-17(16)26/h7H2,1-5H3,(H,22,25)(H,24,26)
InChIKeyVISYSHNGZMEMFV-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.06
Rot. Bonds4

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide (PubChem CID 25354439) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
PubChem CID25354439
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c(C#N)c(C)c1C
InChIInChI=1S/C19H19N5O3S/c1-8-9(2)13(6-20)19(21-10(8)3)28-7-14(25)22-18-16-15(12(5)27-18)11(4)23-24-17(16)26/h7H2,1-5H3,(H,22,25)(H,24,26)
InChIKeyVISYSHNGZMEMFV-UHFFFAOYSA-N
XLogP3.06
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide (CID 25354439) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide is Cc1nc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The InChIKey is VISYSHNGZMEMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-8-9(2)13(6-20)19(21-10(8)3)28-7-14(25)22-18-16-15(12(5)27-18)11(4)23-24-17(16)26/h7H2,1-5H3,(H,22,25)(H,24,26).
What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide is sourced from PubChem (CID 25354439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).