1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine

C19H16N4O2S2 — CID 67329671

IUPAC1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
SMILESCSc1nccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C19H16N4O2S2/c1-13-3-5-14(6-4-13)27(24,25)23-12-9-16-15(7-10-20-18(16)23)17-8-11-21-19(22-17)26-2/h3-12H,1-2H3
InChIKeyZMDACDUAVRKREE-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67329671) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID67329671
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
SMILESCSc1nccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C19H16N4O2S2/c1-13-3-5-14(6-4-13)27(24,25)23-12-9-16-15(7-10-20-18(16)23)17-8-11-21-19(22-17)26-2/h3-12H,1-2H3
InChIKeyZMDACDUAVRKREE-UHFFFAOYSA-N
XLogP3.76
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine (CID 67329671) is 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine is CSc1nccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZMDACDUAVRKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-13-3-5-14(6-4-13)27(24,25)23-12-9-16-15(7-10-20-18(16)23)17-8-11-21-19(22-17)26-2/h3-12H,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 396.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67329671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).