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

C22H21N5O5S — CID 3593383

IUPACN-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C22H21N5O5S/c1-30-16-7-5-4-6-15(16)27-21(29)14-11-23-26-20(14)25-22(27)33-12-19(28)24-13-8-9-17(31-2)18(10-13)32-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFCSTYHQMWLJTMK-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.87
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3593383) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3593383
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C22H21N5O5S/c1-30-16-7-5-4-6-15(16)27-21(29)14-11-23-26-20(14)25-22(27)33-12-19(28)24-13-8-9-17(31-2)18(10-13)32-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFCSTYHQMWLJTMK-UHFFFAOYSA-N
XLogP2.87
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3593383) is N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is FCSTYHQMWLJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-30-16-7-5-4-6-15(16)27-21(29)14-11-23-26-20(14)25-22(27)33-12-19(28)24-13-8-9-17(31-2)18(10-13)32-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 467.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3593383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).