2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid

C19H18N2O2S — CID 70650352

IUPAC2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(-c2nccnc2SC(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C19H18N2O2S/c1-12-8-9-15(14-7-5-4-6-13(12)14)16-17(21-11-10-20-16)24-19(2,3)18(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyVYBNWEITYKCZJU-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.56
Rot. Bonds4

About 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid

2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid (PubChem CID 70650352) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid
PubChem CID70650352
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(-c2nccnc2SC(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C19H18N2O2S/c1-12-8-9-15(14-7-5-4-6-13(12)14)16-17(21-11-10-20-16)24-19(2,3)18(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyVYBNWEITYKCZJU-UHFFFAOYSA-N
XLogP4.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid (CID 70650352) is 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid is Cc1ccc(-c2nccnc2SC(C)(C)C(=O)O)c2ccccc12.
What is the InChIKey of 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid?
The InChIKey is VYBNWEITYKCZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-8-9-15(14-7-5-4-6-13(12)14)16-17(21-11-10-20-16)24-19(2,3)18(22)23/h4-11H,1-3H3,(H,22,23).
What are the key properties of 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid?
2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid has a molecular weight of 338.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(4-methylnaphthalen-1-yl)pyrazin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 70650352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).