2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H18BrClN2OS — CID 160547415

IUPAC2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCCc2cc(Cl)cc(Br)c2)nc2ccsc12
InChIInChI=1S/C18H18BrClN2OS/c19-13-9-12(10-14(20)11-13)5-3-1-2-4-6-16-21-15-7-8-24-17(15)18(23)22-16/h7-11H,1-6H2,(H,21,22,23)
InChIKeyRXYNATTZPHTAPR-UHFFFAOYSA-N
MW425.78 g/mol
LogP5.75
Rot. Bonds7

About 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 160547415) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID160547415
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCCc2cc(Cl)cc(Br)c2)nc2ccsc12
InChIInChI=1S/C18H18BrClN2OS/c19-13-9-12(10-14(20)11-13)5-3-1-2-4-6-16-21-15-7-8-24-17(15)18(23)22-16/h7-11H,1-6H2,(H,21,22,23)
InChIKeyRXYNATTZPHTAPR-UHFFFAOYSA-N
XLogP5.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 160547415) is 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCCCc2cc(Cl)cc(Br)c2)nc2ccsc12.
What is the InChIKey of 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RXYNATTZPHTAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2OS/c19-13-9-12(10-14(20)11-13)5-3-1-2-4-6-16-21-15-7-8-24-17(15)18(23)22-16/h7-11H,1-6H2,(H,21,22,23).
What are the key properties of 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.78 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 160547415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).