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

C21H17N5O4S — CID 135468946

IUPACN-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-15(9-22-26)20(28)25-21(24-19)31-10-18(27)23-13-4-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyXSKCRBMUYHRGKT-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.88
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135468946) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135468946
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-15(9-22-26)20(28)25-21(24-19)31-10-18(27)23-13-4-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyXSKCRBMUYHRGKT-UHFFFAOYSA-N
XLogP2.88
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 135886936
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135616528
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135868068
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 136637506
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
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-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135468946) is N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-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-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is XSKCRBMUYHRGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-15(9-22-26)20(28)25-21(24-19)31-10-18(27)23-13-4-7-16-17(8-13)30-11-29-16/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 2.88, 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-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).