ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid

C19H28N2O3S — CID 144996612

IUPACethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid
SMILESCC.CC.Cc1ncc(COc2cccc(CCC(=O)O)c2)[nH]c1=S
InChIInChI=1S/C15H16N2O3S.2C2H6/c1-10-15(21)17-12(8-16-10)9-20-13-4-2-3-11(7-13)5-6-14(18)19;2*1-2/h2-4,7-8H,5-6,9H2,1H3,(H,17,21)(H,18,19);2*1-2H3
InChIKeyCUWPMCZZRPJCRJ-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.10
Rot. Bonds6

About ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid

ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 144996612) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid
PubChem CID144996612
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nameethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid
SMILESCC.CC.Cc1ncc(COc2cccc(CCC(=O)O)c2)[nH]c1=S
InChIInChI=1S/C15H16N2O3S.2C2H6/c1-10-15(21)17-12(8-16-10)9-20-13-4-2-3-11(7-13)5-6-14(18)19;2*1-2/h2-4,7-8H,5-6,9H2,1H3,(H,17,21)(H,18,19);2*1-2H3
InChIKeyCUWPMCZZRPJCRJ-UHFFFAOYSA-N
XLogP5.10
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid (CID 144996612) is ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid is CC.CC.Cc1ncc(COc2cccc(CCC(=O)O)c2)[nH]c1=S.
What is the InChIKey of ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is CUWPMCZZRPJCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S.2C2H6/c1-10-15(21)17-12(8-16-10)9-20-13-4-2-3-11(7-13)5-6-14(18)19;2*1-2/h2-4,7-8H,5-6,9H2,1H3,(H,17,21)(H,18,19);2*1-2H3.
What are the key properties of ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid?
ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 364.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).