2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one

C7H5N3OS — CID 96995635

IUPAC2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCSC1=NC(=O)C2=CC=NC2=N1
InChIInChI=1S/C7H5N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3
InChIKeyRTBVOHJGHCSPRA-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.65
Rot. Bonds

About 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one

2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 96995635) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID96995635
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCSC1=NC(=O)C2=CC=NC2=N1
InChIInChI=1S/C7H5N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3
InChIKeyRTBVOHJGHCSPRA-UHFFFAOYSA-N
XLogP0.65
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one (CID 96995635) is 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one is CSC1=NC(=O)C2=CC=NC2=N1.
What is the InChIKey of 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RTBVOHJGHCSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3.
What are the key properties of 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one?
2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 179.20 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 96995635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).