N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C22H19N5O4S — CID 135456859

IUPACN-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1C
InChIInChI=1S/C22H19N5O4S/c1-12-3-5-15(7-13(12)2)27-20-16(9-23-27)21(29)26-22(25-20)32-10-19(28)24-14-4-6-17-18(8-14)31-11-30-17/h3-9H,10-11H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyGCSVQHJJMRTTEK-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135456859) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135456859
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1C
InChIInChI=1S/C22H19N5O4S/c1-12-3-5-15(7-13(12)2)27-20-16(9-23-27)21(29)26-22(25-20)32-10-19(28)24-14-4-6-17-18(8-14)31-11-30-17/h3-9H,10-11H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyGCSVQHJJMRTTEK-UHFFFAOYSA-N
XLogP3.19
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135456859) is N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is GCSVQHJJMRTTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-12-3-5-15(7-13(12)2)27-20-16(9-23-27)21(29)26-22(25-20)32-10-19(28)24-14-4-6-17-18(8-14)31-11-30-17/h3-9H,10-11H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 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-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135456859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).