6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane

C16H19ClN4O2S — CID 142329931

IUPAC6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
SMILESCC.Cn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C14H13ClN4O2S.C2H6/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)22(2)21;1-2/h3-7H,1-2H3,(H2,16,17,18);1-2H3
InChIKeyVCADTBWFXDSCMZ-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.42
Rot. Bonds3

About 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane

6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane (PubChem CID 142329931) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane.

Molecular Properties

Compound Name6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
PubChem CID142329931
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
SMILESCC.Cn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C14H13ClN4O2S.C2H6/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)22(2)21;1-2/h3-7H,1-2H3,(H2,16,17,18);1-2H3
InChIKeyVCADTBWFXDSCMZ-UHFFFAOYSA-N
XLogP3.42
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane?
The IUPAC name of 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane (CID 142329931) is 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane.
What is the SMILES notation for 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane?
The canonical SMILES for 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane is CC.Cn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)=O)c2c1=O.
What is the InChIKey of 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane?
The InChIKey is VCADTBWFXDSCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S.C2H6/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)22(2)21;1-2/h3-7H,1-2H3,(H2,16,17,18);1-2H3.
What are the key properties of 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane?
6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane has a molecular weight of 366.87 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane is sourced from PubChem (CID 142329931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).