3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one

C25H27N3O4S — CID 166555961

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 166555961) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 166555961
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CCO)csc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-18(19-6-3-2-4-7-19)14-21(30)27-11-9-25(32,10-12-27)16-28-17-26-22-20(8-5-13-29)15-33-23(22)24(28)31/h2-4,6-7,15,17-18,29,32H,9-14,16H2,1H3/t18-/m1/s1
• InChIKey: DDSCQMIGSKCNNS-GOSISDBHSA-N
• XLogP: 2.35
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one (CID 166555961) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CCO)csc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one?

The InChIKey is DDSCQMIGSKCNNS-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-18(19-6-3-2-4-7-19)14-21(30)27-11-9-25(32,10-12-27)16-28-17-26-22-20(8-5-13-29)15-33-23(22)24(28)31/h2-4,6-7,15,17-18,29,32H,9-14,16H2,1H3/t18-/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 465.58 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).