N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C20H15N5O3S — CID 665044

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26)
InChIKeyXHOWQCGJQWKRTR-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 665044) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID665044
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26)
InChIKeyXHOWQCGJQWKRTR-UHFFFAOYSA-N
XLogP3.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 665044) is N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is XHOWQCGJQWKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-18(24-13-6-7-16-17(8-13)28-12-27-16)10-29-20-15-9-23-25(19(15)21-11-22-20)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 405.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 665044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).