6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

C17H17BrN2O4S — CID 58858091

IUPAC6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C17H17BrN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3
InChIKeyKZUPRXOOXHIEFR-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.37
Rot. Bonds5

About 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58858091) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58858091
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C17H17BrN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3
InChIKeyKZUPRXOOXHIEFR-UHFFFAOYSA-N
XLogP3.37
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (CID 58858091) is 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KZUPRXOOXHIEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3.
What are the key properties of 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58858091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).