1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H19N5OS — CID 57477367

IUPAC1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H19N5OS/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24)
InChIKeyPUGPIXISZFCPAT-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.67
Rot. Bonds2

About 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 57477367) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID57477367
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H19N5OS/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24)
InChIKeyPUGPIXISZFCPAT-UHFFFAOYSA-N
XLogP3.67
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 57477367) is 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is PUGPIXISZFCPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24).
What are the key properties of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 389.48 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 57477367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).