methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate

C24H22N4O3S — CID 160817263

IUPACmethyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate
SMILESCOC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-24(30)17(11-19(29)21-10-16-4-2-3-5-20(16)32-21)14-6-8-15(9-7-14)22-18-12-27-28-23(18)26-13-25-22/h6-10,12-13,17H,2-5,11H2,1H3,(H,25,26,27,28)
InChIKeyRSYZTKFBDOSDHB-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate

methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate (PubChem CID 160817263) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate
PubChem CID160817263
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Namemethyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate
SMILESCOC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-24(30)17(11-19(29)21-10-16-4-2-3-5-20(16)32-21)14-6-8-15(9-7-14)22-18-12-27-28-23(18)26-13-25-22/h6-10,12-13,17H,2-5,11H2,1H3,(H,25,26,27,28)
InChIKeyRSYZTKFBDOSDHB-UHFFFAOYSA-N
XLogP4.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate?
The IUPAC name of methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate (CID 160817263) is methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate?
The canonical SMILES for methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate is COC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.
What is the InChIKey of methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate?
The InChIKey is RSYZTKFBDOSDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-31-24(30)17(11-19(29)21-10-16-4-2-3-5-20(16)32-21)14-6-8-15(9-7-14)22-18-12-27-28-23(18)26-13-25-22/h6-10,12-13,17H,2-5,11H2,1H3,(H,25,26,27,28).
What are the key properties of methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate?
methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate has a molecular weight of 446.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate is sourced from PubChem (CID 160817263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).