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

C18H16N6O3S2 — CID 136637689

IUPAC2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nc(C)cs4)nc32)cc1
InChIInChI=1S/C18H16N6O3S2/c1-10-8-28-17(20-10)21-14(25)9-29-18-22-15-13(16(26)23-18)7-19-24(15)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,20,21,25)(H,22,23,26)
InChIKeyDRGGBGVFZXJKQS-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.61
Rot. Bonds6

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

2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 136637689) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID136637689
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nc(C)cs4)nc32)cc1
InChIInChI=1S/C18H16N6O3S2/c1-10-8-28-17(20-10)21-14(25)9-29-18-22-15-13(16(26)23-18)7-19-24(15)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,20,21,25)(H,22,23,26)
InChIKeyDRGGBGVFZXJKQS-UHFFFAOYSA-N
XLogP2.61
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 136637697
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135496720
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 156778739
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135873740
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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) is 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nc(C)cs4)nc32)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DRGGBGVFZXJKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-10-8-28-17(20-10)21-14(25)9-29-18-22-15-13(16(26)23-18)7-19-24(15)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,20,21,25)(H,22,23,26).
What are the key properties of 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 428.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 136637689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).