[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate

C28H23BrN2O6S — CID 59854649

IUPAC[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate
SMILESCOc1cc(-c2nc3sc4c(OC(C)=O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C28H23BrN2O6S/c1-15(32)37-19-12-8-11-17-21-27(38-25(17)19)30-26(31(28(21)33)14-16-9-6-5-7-10-16)18-13-20(34-2)23(35-3)24(36-4)22(18)29/h5-13H,14H2,1-4H3
InChIKeyJSQYTRJLPGGEQC-UHFFFAOYSA-N
MW595.47 g/mol
LogP6.04
Rot. Bonds7

About [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate

[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate (PubChem CID 59854649) has the molecular formula C28H23BrN2O6S and a molecular weight of 595.47 g/mol. Its IUPAC name is [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate.

Molecular Properties

Compound Name[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate
PubChem CID59854649
Molecular FormulaC28H23BrN2O6S
Molecular Weight595.47 g/mol
Exact Mass594.05
IUPAC Name[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate
SMILESCOc1cc(-c2nc3sc4c(OC(C)=O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C28H23BrN2O6S/c1-15(32)37-19-12-8-11-17-21-27(38-25(17)19)30-26(31(28(21)33)14-16-9-6-5-7-10-16)18-13-20(34-2)23(35-3)24(36-4)22(18)29/h5-13H,14H2,1-4H3
InChIKeyJSQYTRJLPGGEQC-UHFFFAOYSA-N
XLogP6.04
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate?
The IUPAC name of [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate (CID 59854649) is [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate.
What is the SMILES notation for [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate?
The canonical SMILES for [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate is COc1cc(-c2nc3sc4c(OC(C)=O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC.
What is the InChIKey of [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate?
The InChIKey is JSQYTRJLPGGEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O6S/c1-15(32)37-19-12-8-11-17-21-27(38-25(17)19)30-26(31(28(21)33)14-16-9-6-5-7-10-16)18-13-20(34-2)23(35-3)24(36-4)22(18)29/h5-13H,14H2,1-4H3.
What are the key properties of [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate?
[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate has a molecular weight of 595.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate is sourced from PubChem (CID 59854649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).