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

C22H19N5O5S — CID 136637681

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C22H19N5O5S/c1-30-15-5-3-14(4-6-15)27-20-16(10-24-27)21(29)26-22(25-20)33-11-19(28)23-9-13-2-7-17-18(8-13)32-12-31-17/h2-8,10H,9,11-12H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyFHRDWWXYFRSFGD-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.25
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 136637681) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID136637681
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C22H19N5O5S/c1-30-15-5-3-14(4-6-15)27-20-16(10-24-27)21(29)26-22(25-20)33-11-19(28)23-9-13-2-7-17-18(8-13)32-12-31-17/h2-8,10H,9,11-12H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyFHRDWWXYFRSFGD-UHFFFAOYSA-N
XLogP2.25
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468946
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136637692
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 136637689
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217068
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 136637681) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is FHRDWWXYFRSFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-30-15-5-3-14(4-6-15)27-20-16(10-24-27)21(29)26-22(25-20)33-11-19(28)23-9-13-2-7-17-18(8-13)32-12-31-17/h2-8,10H,9,11-12H2,1H3,(H,23,28)(H,25,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 465.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 136637681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).