1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone

C13H16N4O2S — CID 97129327

IUPAC1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3ccsc23)C[C@@H](O)C1
InChIInChI=1S/C13H16N4O2S/c1-9(18)16-3-4-17(7-10(19)6-16)13-12-11(2-5-20-12)14-8-15-13/h2,5,8,10,19H,3-4,6-7H2,1H3/t10-/m0/s1
InChIKeyACRJQQXAFFUDCQ-JTQLQIEISA-N
MW292.36 g/mol
LogP0.72
Rot. Bonds1

About 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone

1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone (PubChem CID 97129327) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
PubChem CID97129327
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3ccsc23)C[C@@H](O)C1
InChIInChI=1S/C13H16N4O2S/c1-9(18)16-3-4-17(7-10(19)6-16)13-12-11(2-5-20-12)14-8-15-13/h2,5,8,10,19H,3-4,6-7H2,1H3/t10-/m0/s1
InChIKeyACRJQQXAFFUDCQ-JTQLQIEISA-N
XLogP0.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid
CID 74232473
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
CID 110873231
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 51301531
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
4-(3,5-dimethylpiperazin-1-yl)thieno[3,2-d]pyrimidine
CID 55091235
2-(4-aminopiperidin-1-yl)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 75496003
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119884652
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone (CID 97129327) is 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3ccsc23)C[C@@H](O)C1.
What is the InChIKey of 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone?
The InChIKey is ACRJQQXAFFUDCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9(18)16-3-4-17(7-10(19)6-16)13-12-11(2-5-20-12)14-8-15-13/h2,5,8,10,19H,3-4,6-7H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone?
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone has a molecular weight of 292.36 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97129327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).