1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one

C22H16BrClN4OS2 — CID 69441023

IUPAC1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Br)cc3)c(SCc3csc4ccc(Cl)cc34)nc21
InChIInChI=1S/C22H16BrClN4OS2/c1-2-27-12-25-19-20(27)26-22(28(21(19)29)16-6-3-14(23)4-7-16)31-11-13-10-30-18-8-5-15(24)9-17(13)18/h3-10,12H,2,11H2,1H3
InChIKeyOYYGYFXEIMWZRK-UHFFFAOYSA-N
MW531.89 g/mol
LogP6.53
Rot. Bonds5

About 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one

1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one (PubChem CID 69441023) has the molecular formula C22H16BrClN4OS2 and a molecular weight of 531.89 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one
PubChem CID69441023
Molecular FormulaC22H16BrClN4OS2
Molecular Weight531.89 g/mol
Exact Mass529.96
IUPAC Name1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Br)cc3)c(SCc3csc4ccc(Cl)cc34)nc21
InChIInChI=1S/C22H16BrClN4OS2/c1-2-27-12-25-19-20(27)26-22(28(21(19)29)16-6-3-14(23)4-7-16)31-11-13-10-30-18-8-5-15(24)9-17(13)18/h3-10,12H,2,11H2,1H3
InChIKeyOYYGYFXEIMWZRK-UHFFFAOYSA-N
XLogP6.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one (CID 69441023) is 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one is CCn1cnc2c(=O)n(-c3ccc(Br)cc3)c(SCc3csc4ccc(Cl)cc34)nc21.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one?
The InChIKey is OYYGYFXEIMWZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4OS2/c1-2-27-12-25-19-20(27)26-22(28(21(19)29)16-6-3-14(23)4-7-16)31-11-13-10-30-18-8-5-15(24)9-17(13)18/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one?
1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one has a molecular weight of 531.89 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one is sourced from PubChem (CID 69441023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).