6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C11H12BrN3OS — CID 141428600

IUPAC6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@@H]2CCCCN2)nc2cc(Br)sc12
InChIInChI=1S/C11H12BrN3OS/c12-8-5-7-9(17-8)11(16)15-10(14-7)6-3-1-2-4-13-6/h5-6,13H,1-4H2,(H,14,15,16)/t6-/m0/s1
InChIKeyRIGOWAXFSNHBIY-LURJTMIESA-N
MW314.21 g/mol
LogP2.56
Rot. Bonds1

About 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 141428600) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID141428600
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@@H]2CCCCN2)nc2cc(Br)sc12
InChIInChI=1S/C11H12BrN3OS/c12-8-5-7-9(17-8)11(16)15-10(14-7)6-3-1-2-4-13-6/h5-6,13H,1-4H2,(H,14,15,16)/t6-/m0/s1
InChIKeyRIGOWAXFSNHBIY-LURJTMIESA-N
XLogP2.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dibromothiophen-3-yl)azepane
CID 107959791
(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid
CID 136603261
5,6-dimethyl-2-piperidin-2-yl-1H-benzimidazole
CID 62336920
(2R)-2-(5-bromothiophen-2-yl)piperidine
CID 7048175
6-(5-methyl-1H-pyrazol-4-yl)-2-morpholin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603374
(2S)-2-(4,5-dibromothiophen-2-yl)piperidine
CID 130690046
5-methyl-4-phenyl-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 136764448
2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
6-(cyclohexylmethyl)-2-piperidin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;dihydrochloride
CID 171688101
5-fluoro-6-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857633
5-bromo-4-methyl-2-piperidin-2-yl-1,3-thiazole
CID 83693618
2-cyclopentyl-5-piperidin-2-yl-4H-1,2,4-triazol-3-one
CID 137015090

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 141428600) is 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c([C@@H]2CCCCN2)nc2cc(Br)sc12.
What is the InChIKey of 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RIGOWAXFSNHBIY-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrN3OS/c12-8-5-7-9(17-8)11(16)15-10(14-7)6-3-1-2-4-13-6/h5-6,13H,1-4H2,(H,14,15,16)/t6-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 314.21 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 141428600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).