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

C23H21N5O4S — CID 3237085

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2[nH]ncc2c1=O
InChIInChI=1S/C23H21N5O4S/c1-2-14-5-3-4-6-17(14)28-22(30)16-12-24-27-21(16)26-23(28)33-13-20(29)25-15-7-8-18-19(11-15)32-10-9-31-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyUTBAYQHFXVRAEN-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.17
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3237085) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3237085
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2[nH]ncc2c1=O
InChIInChI=1S/C23H21N5O4S/c1-2-14-5-3-4-6-17(14)28-22(30)16-12-24-27-21(16)26-23(28)33-13-20(29)25-15-7-8-18-19(11-15)32-10-9-31-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyUTBAYQHFXVRAEN-UHFFFAOYSA-N
XLogP3.17
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3237085) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2[nH]ncc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is UTBAYQHFXVRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-2-14-5-3-4-6-17(14)28-22(30)16-12-24-27-21(16)26-23(28)33-13-20(29)25-15-7-8-18-19(11-15)32-10-9-31-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 463.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3237085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).