1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone

C21H23N3O2S — CID 9489698

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23N3O2S/c25-18(24-10-9-14-5-1-2-6-15(14)11-24)12-27-21-20-19(22-13-23-21)16-7-3-4-8-17(16)26-20/h3-4,7-8,13-15H,1-2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyYRNLAXOLIOQVLB-LSDHHAIUSA-N
MW381.50 g/mol
LogP4.51
Rot. Bonds3

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 9489698) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID9489698
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23N3O2S/c25-18(24-10-9-14-5-1-2-6-15(14)11-24)12-27-21-20-19(22-13-23-21)16-7-3-4-8-17(16)26-20/h3-4,7-8,13-15H,1-2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyYRNLAXOLIOQVLB-LSDHHAIUSA-N
XLogP4.51
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone (CID 9489698) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone is O=C(CSc1ncnc2c1oc1ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is YRNLAXOLIOQVLB-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-18(24-10-9-14-5-1-2-6-15(14)11-24)12-27-21-20-19(22-13-23-21)16-7-3-4-8-17(16)26-20/h3-4,7-8,13-15H,1-2,5-6,9-12H2/t14-,15+/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 381.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 9489698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).