3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol

C18H19N3O3S — CID 91895790

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol
SMILESCCOc1ccc(-n2c(O)cc(Sc3nc(C)cc(C)n3)c2O)cc1
InChIInChI=1S/C18H19N3O3S/c1-4-24-14-7-5-13(6-8-14)21-16(22)10-15(17(21)23)25-18-19-11(2)9-12(3)20-18/h5-10,22-23H,4H2,1-3H3
InChIKeyRMGUDEJOXAUCMU-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.85
Rot. Bonds5

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol (PubChem CID 91895790) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol
PubChem CID91895790
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol
SMILESCCOc1ccc(-n2c(O)cc(Sc3nc(C)cc(C)n3)c2O)cc1
InChIInChI=1S/C18H19N3O3S/c1-4-24-14-7-5-13(6-8-14)21-16(22)10-15(17(21)23)25-18-19-11(2)9-12(3)20-18/h5-10,22-23H,4H2,1-3H3
InChIKeyRMGUDEJOXAUCMU-UHFFFAOYSA-N
XLogP3.85
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol (CID 91895790) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol is CCOc1ccc(-n2c(O)cc(Sc3nc(C)cc(C)n3)c2O)cc1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol?
The InChIKey is RMGUDEJOXAUCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-24-14-7-5-13(6-8-14)21-16(22)10-15(17(21)23)25-18-19-11(2)9-12(3)20-18/h5-10,22-23H,4H2,1-3H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol has a molecular weight of 357.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91895790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).