1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C22H20N4OS — CID 57477311

IUPAC1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H20N4OS/c27-21(19-13-15-3-1-2-4-18(15)28-19)26-12-11-25(14-22(26)7-8-22)17-6-10-24-20-16(17)5-9-23-20/h1-6,9-10,13H,7-8,11-12,14H2,(H,23,24)
InChIKeyIFOPQKIVNUHEHL-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.27
Rot. Bonds2

About 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 57477311) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID57477311
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H20N4OS/c27-21(19-13-15-3-1-2-4-18(15)28-19)26-12-11-25(14-22(26)7-8-22)17-6-10-24-20-16(17)5-9-23-20/h1-6,9-10,13H,7-8,11-12,14H2,(H,23,24)
InChIKeyIFOPQKIVNUHEHL-UHFFFAOYSA-N
XLogP4.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 57477311) is 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is O=C(c1cc2ccccc2s1)N1CCN(c2ccnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is IFOPQKIVNUHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c27-21(19-13-15-3-1-2-4-18(15)28-19)26-12-11-25(14-22(26)7-8-22)17-6-10-24-20-16(17)5-9-23-20/h1-6,9-10,13H,7-8,11-12,14H2,(H,23,24).
What are the key properties of 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 388.50 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 57477311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).