[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone

C23H24N4O2S — CID 172583332

IUPAC[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
SMILESCO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1
InChIInChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1
InChIKeyDRPPAPQFYXQFBX-SFHVURJKSA-N
MW420.54 g/mol
LogP4.41
Rot. Bonds3

About [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone

[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone (PubChem CID 172583332) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
PubChem CID172583332
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
SMILESCO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1
InChIInChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1
InChIKeyDRPPAPQFYXQFBX-SFHVURJKSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone (CID 172583332) is [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone is CO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1.
What is the InChIKey of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The InChIKey is DRPPAPQFYXQFBX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone has a molecular weight of 420.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 172583332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).