2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione

C25H24N4O2S — CID 69431827

IUPAC2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3)n(Cc3csc4ccccc34)nc21
InChIInChI=1S/C25H24N4O2S/c1-16(2)13-28-23-21(24(30)27(3)25(28)31)22(17-9-5-4-6-10-17)29(26-23)14-18-15-32-20-12-8-7-11-19(18)20/h4-12,15-16H,13-14H2,1-3H3
InChIKeyMUNCNTSSQLEPLE-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.48
Rot. Bonds5

About 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione

2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69431827) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69431827
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3)n(Cc3csc4ccccc34)nc21
InChIInChI=1S/C25H24N4O2S/c1-16(2)13-28-23-21(24(30)27(3)25(28)31)22(17-9-5-4-6-10-17)29(26-23)14-18-15-32-20-12-8-7-11-19(18)20/h4-12,15-16H,13-14H2,1-3H3
InChIKeyMUNCNTSSQLEPLE-UHFFFAOYSA-N
XLogP4.48
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[1-Methyl-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]benzamide
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2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-7-isobutyl-5-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 58980923
2-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58980949
N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide
CID 58980982
2-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58981024
2-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58981033
3-[2-[(5-Fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
CID 58981077
2-(1-Benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
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7-(Cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58981107
2-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429071

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69431827) is 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3)n(Cc3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is MUNCNTSSQLEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16(2)13-28-23-21(24(30)27(3)25(28)31)22(17-9-5-4-6-10-17)29(26-23)14-18-15-32-20-12-8-7-11-19(18)20/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione?
2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 444.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69431827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).