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

C22H24BrN3O3S — CID 131750084

IUPAC7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m0/s1
InChIKeyNRRXSEFLOFZNSO-HNNXBMFYSA-N
MW490.42 g/mol
LogP3.77
Rot. Bonds5

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

7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 131750084) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID131750084
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m0/s1
InChIKeyNRRXSEFLOFZNSO-HNNXBMFYSA-N
XLogP3.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 131750084) is 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one is C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NRRXSEFLOFZNSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m0/s1.
What are the key properties of 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 490.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 131750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).