3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one

C13H11N3O3S — CID 81309238

IUPAC3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(Sc3nccc(=O)[nH]3)cc21
InChIInChI=1S/C13H11N3O3S/c1-16-9-6-7(2-3-8(9)11(18)12(16)19)20-13-14-5-4-10(17)15-13/h2-6,11,18H,1H3,(H,14,15,17)
InChIKeyBKTBZAFEPBYJEE-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.93
Rot. Bonds2

About 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one

3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one (PubChem CID 81309238) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one
PubChem CID81309238
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(Sc3nccc(=O)[nH]3)cc21
InChIInChI=1S/C13H11N3O3S/c1-16-9-6-7(2-3-8(9)11(18)12(16)19)20-13-14-5-4-10(17)15-13/h2-6,11,18H,1H3,(H,14,15,17)
InChIKeyBKTBZAFEPBYJEE-UHFFFAOYSA-N
XLogP0.93
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one?
The IUPAC name of 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one (CID 81309238) is 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one is CN1C(=O)C(O)c2ccc(Sc3nccc(=O)[nH]3)cc21.
What is the InChIKey of 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one?
The InChIKey is BKTBZAFEPBYJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-16-9-6-7(2-3-8(9)11(18)12(16)19)20-13-14-5-4-10(17)15-13/h2-6,11,18H,1H3,(H,14,15,17).
What are the key properties of 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one?
3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one has a molecular weight of 289.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one is sourced from PubChem (CID 81309238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).