2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen

C23H24N2O2S — CID 157207435

IUPAC2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen
SMILESCc1cccc(C#Cc2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2C)c1.[H][H]
InChIInChI=1S/C23H22N2O2S.H2/c1-16(2)28(26,27)21-11-9-20(10-12-21)23-15-24-18(4)22(25-23)13-8-19-7-5-6-17(3)14-19;/h5-7,9-12,14-16H,1-4H3;1H
InChIKeyARMZKEAUUICXSY-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.59
Rot. Bonds3

About 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen

2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen (PubChem CID 157207435) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen
PubChem CID157207435
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen
SMILESCc1cccc(C#Cc2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2C)c1.[H][H]
InChIInChI=1S/C23H22N2O2S.H2/c1-16(2)28(26,27)21-11-9-20(10-12-21)23-15-24-18(4)22(25-23)13-8-19-7-5-6-17(3)14-19;/h5-7,9-12,14-16H,1-4H3;1H
InChIKeyARMZKEAUUICXSY-UHFFFAOYSA-N
XLogP4.59
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 54671226
[3-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;molecular hydrogen
CID 161228678
[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methanamine;molecular hydrogen
CID 160543901
N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118281094
(1S)-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
CID 147454838
2-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]ethanamine;molecular hydrogen
CID 159051269
5-(4-methylphenyl)-3-(2-phenylethynyl)pyrazin-2-amine
CID 58455780
tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67425731
N-[(1R)-3-hydroxy-1-(3-methylphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71208079
N-methyl-1-[4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
CID 149229540
2-(4-propan-2-ylsulfonylphenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazine
CID 174872147
N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen
CID 162140189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen?
The IUPAC name of 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen (CID 157207435) is 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen.
What is the SMILES notation for 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen?
The canonical SMILES for 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen is Cc1cccc(C#Cc2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2C)c1.[H][H].
What is the InChIKey of 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen?
The InChIKey is ARMZKEAUUICXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S.H2/c1-16(2)28(26,27)21-11-9-20(10-12-21)23-15-24-18(4)22(25-23)13-8-19-7-5-6-17(3)14-19;/h5-7,9-12,14-16H,1-4H3;1H.
What are the key properties of 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen?
2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen has a molecular weight of 392.52 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylphenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazine;molecular hydrogen is sourced from PubChem (CID 157207435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).