2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H23N3O3S — CID 136907651

IUPAC2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOC1CC(O)C12CCN(Cc1nc3ccsc3c(=O)[nH]1)CC2
InChIInChI=1S/C17H23N3O3S/c1-2-23-13-9-12(21)17(13)4-6-20(7-5-17)10-14-18-11-3-8-24-15(11)16(22)19-14/h3,8,12-13,21H,2,4-7,9-10H2,1H3,(H,18,19,22)
InChIKeyRZHXDZHDLVARJO-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.74
Rot. Bonds4

About 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136907651) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136907651
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOC1CC(O)C12CCN(Cc1nc3ccsc3c(=O)[nH]1)CC2
InChIInChI=1S/C17H23N3O3S/c1-2-23-13-9-12(21)17(13)4-6-20(7-5-17)10-14-18-11-3-8-24-15(11)16(22)19-14/h3,8,12-13,21H,2,4-7,9-10H2,1H3,(H,18,19,22)
InChIKeyRZHXDZHDLVARJO-UHFFFAOYSA-N
XLogP1.74
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136907651) is 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCOC1CC(O)C12CCN(Cc1nc3ccsc3c(=O)[nH]1)CC2.
What is the InChIKey of 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RZHXDZHDLVARJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-2-23-13-9-12(21)17(13)4-6-20(7-5-17)10-14-18-11-3-8-24-15(11)16(22)19-14/h3,8,12-13,21H,2,4-7,9-10H2,1H3,(H,18,19,22).
What are the key properties of 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136907651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).