N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine

C14H20N4O2S — CID 142701372

IUPACN-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)ccnc21
InChIInChI=1S/C14H20N4O2S/c1-3-18-14-13(10(2)17-18)12(4-7-15-14)16-11-5-8-21(19,20)9-6-11/h4,7,11H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMZQJWAJMRQWSGK-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.75
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine

N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine (PubChem CID 142701372) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine
PubChem CID142701372
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)ccnc21
InChIInChI=1S/C14H20N4O2S/c1-3-18-14-13(10(2)17-18)12(4-7-15-14)16-11-5-8-21(19,20)9-6-11/h4,7,11H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMZQJWAJMRQWSGK-UHFFFAOYSA-N
XLogP1.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine (CID 142701372) is N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine is CCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)ccnc21.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is MZQJWAJMRQWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-18-14-13(10(2)17-18)12(4-7-15-14)16-11-5-8-21(19,20)9-6-11/h4,7,11H,3,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine?
N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 308.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 142701372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).