6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

C16H19N3O3S — CID 46987280

IUPAC6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)sc2ncn(C)c(=O)c12
InChIInChI=1S/C16H19N3O3S/c1-8-12-14(17-7-18(2)15(12)21)23-13(8)16(22)19-9-3-4-10(19)6-11(20)5-9/h7,9-11,20H,3-6H2,1-2H3/t9-,10+,11?
InChIKeyBYYWVRFTIXOTIB-ZACCUICWSA-N
MW333.41 g/mol
LogP1.43
Rot. Bonds1

About 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46987280) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID46987280
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)sc2ncn(C)c(=O)c12
InChIInChI=1S/C16H19N3O3S/c1-8-12-14(17-7-18(2)15(12)21)23-13(8)16(22)19-9-3-4-10(19)6-11(20)5-9/h7,9-11,20H,3-6H2,1-2H3/t9-,10+,11?
InChIKeyBYYWVRFTIXOTIB-ZACCUICWSA-N
XLogP1.43
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (CID 46987280) is 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)sc2ncn(C)c(=O)c12.
What is the InChIKey of 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BYYWVRFTIXOTIB-ZACCUICWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-8-12-14(17-7-18(2)15(12)21)23-13(8)16(22)19-9-3-4-10(19)6-11(20)5-9/h7,9-11,20H,3-6H2,1-2H3/t9-,10+,11?.
What are the key properties of 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46987280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).