2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H23BrN2O5S — CID 87617310

IUPAC2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(-c2cc(OC)c(OC)c(O)c2Br)nc2sc3c(CO)cccc3c2c1=O
InChIInChI=1S/C23H23BrN2O5S/c1-4-5-9-26-21(14-10-15(30-2)19(31-3)18(28)17(14)24)25-22-16(23(26)29)13-8-6-7-12(11-27)20(13)32-22/h6-8,10,27-28H,4-5,9,11H2,1-3H3
InChIKeyRMLHPDOVAIUVHH-UHFFFAOYSA-N
MW519.42 g/mol
LogP5.06
Rot. Bonds7

About 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 87617310) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID87617310
Molecular FormulaC23H23BrN2O5S
Molecular Weight519.42 g/mol
Exact Mass518.05
IUPAC Name2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(-c2cc(OC)c(OC)c(O)c2Br)nc2sc3c(CO)cccc3c2c1=O
InChIInChI=1S/C23H23BrN2O5S/c1-4-5-9-26-21(14-10-15(30-2)19(31-3)18(28)17(14)24)25-22-16(23(26)29)13-8-6-7-12(11-27)20(13)32-22/h6-8,10,27-28H,4-5,9,11H2,1-3H3
InChIKeyRMLHPDOVAIUVHH-UHFFFAOYSA-N
XLogP5.06
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 87617310) is 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1c(-c2cc(OC)c(OC)c(O)c2Br)nc2sc3c(CO)cccc3c2c1=O.
What is the InChIKey of 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RMLHPDOVAIUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-4-5-9-26-21(14-10-15(30-2)19(31-3)18(28)17(14)24)25-22-16(23(26)29)13-8-6-7-12(11-27)20(13)32-22/h6-8,10,27-28H,4-5,9,11H2,1-3H3.
What are the key properties of 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 519.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 87617310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).