3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine

C18H14N4O2S — CID 118735333

IUPAC3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIInChI=1S/C18H14N4O2S/c1-25(23,24)13-4-2-12(3-5-13)18-20-9-7-16(22-18)15-10-21-17-11-19-8-6-14(15)17/h2-11,21H,1H3
InChIKeyQEASAEABBPXQEO-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.09
Rot. Bonds3

About 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine

3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine (PubChem CID 118735333) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
PubChem CID118735333
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIInChI=1S/C18H14N4O2S/c1-25(23,24)13-4-2-12(3-5-13)18-20-9-7-16(22-18)15-10-21-17-11-19-8-6-14(15)17/h2-11,21H,1H3
InChIKeyQEASAEABBPXQEO-UHFFFAOYSA-N
XLogP3.09
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine (CID 118735333) is 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine is CS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1.
What is the InChIKey of 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is QEASAEABBPXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-25(23,24)13-4-2-12(3-5-13)18-20-9-7-16(22-18)15-10-21-17-11-19-8-6-14(15)17/h2-11,21H,1H3.
What are the key properties of 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine?
3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 350.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 118735333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).