1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H13N5O2S2 — CID 135758852

IUPAC1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cc(-c3cccs3)on2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H13N5O2S2/c25-18-14-10-20-24(13-5-2-1-3-6-13)17(14)21-19(22-18)28-11-12-9-15(26-23-12)16-7-4-8-27-16/h1-10H,11H2,(H,21,22,25)
InChIKeyAOIDRCHWPQDWRH-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.12
Rot. Bonds5

About 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135758852) has the molecular formula C19H13N5O2S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135758852
Molecular FormulaC19H13N5O2S2
Molecular Weight407.48 g/mol
Exact Mass407.05
IUPAC Name1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cc(-c3cccs3)on2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H13N5O2S2/c25-18-14-10-20-24(13-5-2-1-3-6-13)17(14)21-19(22-18)28-11-12-9-15(26-23-12)16-7-4-8-27-16/h1-10H,11H2,(H,21,22,25)
InChIKeyAOIDRCHWPQDWRH-UHFFFAOYSA-N
XLogP4.12
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137300074
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137278294
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136843447
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135496720
6-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146636640
6-[(5-bromo-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146636557
6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272590
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135758852) is 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2cc(-c3cccs3)on2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AOIDRCHWPQDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S2/c25-18-14-10-20-24(13-5-2-1-3-6-13)17(14)21-19(22-18)28-11-12-9-15(26-23-12)16-7-4-8-27-16/h1-10H,11H2,(H,21,22,25).
What are the key properties of 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 407.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135758852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).