N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide

C16H17N5O3S2 — CID 168951107

IUPACN-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESCc1nc(SCC(=O)c2ccc(CNC(=O)CO)s2)c2cn(C)nc2n1
InChIInChI=1S/C16H17N5O3S2/c1-9-18-15-11(6-21(2)20-15)16(19-9)25-8-12(23)13-4-3-10(26-13)5-17-14(24)7-22/h3-4,6,22H,5,7-8H2,1-2H3,(H,17,24)
InChIKeySRXBUNLQARSYJL-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.32
Rot. Bonds7

About N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide

N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (PubChem CID 168951107) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
PubChem CID168951107
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC NameN-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESCc1nc(SCC(=O)c2ccc(CNC(=O)CO)s2)c2cn(C)nc2n1
InChIInChI=1S/C16H17N5O3S2/c1-9-18-15-11(6-21(2)20-15)16(19-9)25-8-12(23)13-4-3-10(26-13)5-17-14(24)7-22/h3-4,6,22H,5,7-8H2,1-2H3,(H,17,24)
InChIKeySRXBUNLQARSYJL-UHFFFAOYSA-N
XLogP1.32
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (CID 168951107) is N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is Cc1nc(SCC(=O)c2ccc(CNC(=O)CO)s2)c2cn(C)nc2n1.
What is the InChIKey of N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The InChIKey is SRXBUNLQARSYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-9-18-15-11(6-21(2)20-15)16(19-9)25-8-12(23)13-4-3-10(26-13)5-17-14(24)7-22/h3-4,6,22H,5,7-8H2,1-2H3,(H,17,24).
What are the key properties of N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide has a molecular weight of 391.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 168951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).