3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H21BrN2O5S — CID 53324358

IUPAC3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C26H21BrN2O5S/c1-32-18-12-16(20(27)22(34-3)21(18)33-2)24-28-25-19(15-10-7-11-17(30)23(15)35-25)26(31)29(24)13-14-8-5-4-6-9-14/h4-12,30H,13H2,1-3H3
InChIKeyMIJSYHUMKXEFQH-UHFFFAOYSA-N
MW553.43 g/mol
LogP5.82
Rot. Bonds6

About 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 53324358) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID53324358
Molecular FormulaC26H21BrN2O5S
Molecular Weight553.43 g/mol
Exact Mass552.04
IUPAC Name3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C26H21BrN2O5S/c1-32-18-12-16(20(27)22(34-3)21(18)33-2)24-28-25-19(15-10-7-11-17(30)23(15)35-25)26(31)29(24)13-14-8-5-4-6-9-14/h4-12,30H,13H2,1-3H3
InChIKeyMIJSYHUMKXEFQH-UHFFFAOYSA-N
XLogP5.82
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 53324358) is 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC.
What is the InChIKey of 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MIJSYHUMKXEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-32-18-12-16(20(27)22(34-3)21(18)33-2)24-28-25-19(15-10-7-11-17(30)23(15)35-25)26(31)29(24)13-14-8-5-4-6-9-14/h4-12,30H,13H2,1-3H3.
What are the key properties of 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 553.43 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53324358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).