(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

C19H19N3OS — CID 172542532

IUPAC(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1cc2ccc(-c3cnc4nn(C)cc4c3)cc2s1
InChIInChI=1S/C19H19N3OS/c1-3-4-16(23)18-9-13-6-5-12(8-17(13)24-18)14-7-15-11-22(2)21-19(15)20-10-14/h5-11,16,23H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyIJQSXRSBFJASHJ-INIZCTEOSA-N
MW337.45 g/mol
LogP4.68
Rot. Bonds4

About (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (PubChem CID 172542532) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
PubChem CID172542532
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1cc2ccc(-c3cnc4nn(C)cc4c3)cc2s1
InChIInChI=1S/C19H19N3OS/c1-3-4-16(23)18-9-13-6-5-12(8-17(13)24-18)14-7-15-11-22(2)21-19(15)20-10-14/h5-11,16,23H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyIJQSXRSBFJASHJ-INIZCTEOSA-N
XLogP4.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The IUPAC name of (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (CID 172542532) is (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The canonical SMILES for (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is CCC[C@H](O)c1cc2ccc(-c3cnc4nn(C)cc4c3)cc2s1.
What is the InChIKey of (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The InChIKey is IJQSXRSBFJASHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-3-4-16(23)18-9-13-6-5-12(8-17(13)24-18)14-7-15-11-22(2)21-19(15)20-10-14/h5-11,16,23H,3-4H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol has a molecular weight of 337.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is sourced from PubChem (CID 172542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).