6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one

C18H9ClN4O3S — CID 8540058

IUPAC6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(Oc3ncnc4c3cnn4-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C18H9ClN4O3S/c19-10-1-3-11(4-2-10)23-16-13(8-22-23)17(21-9-20-16)25-12-5-6-15-14(7-12)26-18(24)27-15/h1-9H
InChIKeyAQMVOBATXHQPPW-UHFFFAOYSA-N
MW396.82 g/mol
LogP4.43
Rot. Bonds3

About 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one

6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one (PubChem CID 8540058) has the molecular formula C18H9ClN4O3S and a molecular weight of 396.82 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
PubChem CID8540058
Molecular FormulaC18H9ClN4O3S
Molecular Weight396.82 g/mol
Exact Mass396.01
IUPAC Name6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(Oc3ncnc4c3cnn4-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C18H9ClN4O3S/c19-10-1-3-11(4-2-10)23-16-13(8-22-23)17(21-9-20-16)25-12-5-6-15-14(7-12)26-18(24)27-15/h1-9H
InChIKeyAQMVOBATXHQPPW-UHFFFAOYSA-N
XLogP4.43
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
CID 8539502
4-methyl-7-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxychromen-2-one
CID 8539687
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668
4-(4-methylphenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539532
4-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 8540129
1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
4-(4-fluorophenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539514
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
CID 8540644
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]ethanone
CID 7205666
1-[5-nitro-6-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 142779782
N-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069938

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one (CID 8540058) is 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one is O=c1oc2cc(Oc3ncnc4c3cnn4-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The InChIKey is AQMVOBATXHQPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClN4O3S/c19-10-1-3-11(4-2-10)23-16-13(8-22-23)17(21-9-20-16)25-12-5-6-15-14(7-12)26-18(24)27-15/h1-9H.
What are the key properties of 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one has a molecular weight of 396.82 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 8540058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).