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

C24H17BrN2O3S — CID 169265091

IUPAC3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C24H17BrN2O3S/c1-30-15-10-11-16(18(25)12-15)22-26-23-20(17-8-5-9-19(28)21(17)31-23)24(29)27(22)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3
InChIKeyRZBCOELCZQTUNR-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.80
Rot. Bonds4

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

3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265091) has the molecular formula C24H17BrN2O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265091
Molecular FormulaC24H17BrN2O3S
Molecular Weight493.38 g/mol
Exact Mass492.01
IUPAC Name3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C24H17BrN2O3S/c1-30-15-10-11-16(18(25)12-15)22-26-23-20(17-8-5-9-19(28)21(17)31-23)24(29)27(22)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3
InChIKeyRZBCOELCZQTUNR-UHFFFAOYSA-N
XLogP5.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265091) is 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c1.
What is the InChIKey of 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RZBCOELCZQTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3S/c1-30-15-10-11-16(18(25)12-15)22-26-23-20(17-8-5-9-19(28)21(17)31-23)24(29)27(22)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3.
What are the key properties of 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 493.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-bromo-4-methoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).