methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate

C22H23NO5S — CID 135064350

IUPACmethyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(/C=C/C(=O)OC)c1S(=O)c1ccccn1
InChIInChI=1S/C22H23NO5S/c1-3-4-16-28-21(25)14-12-18-9-7-8-17(11-13-20(24)27-2)22(18)29(26)19-10-5-6-15-23-19/h5-15H,3-4,16H2,1-2H3/b13-11+,14-12+
InChIKeyWTGQXTHSWDXPLK-PHEQNACWSA-N
MW413.50 g/mol
LogP3.79
Rot. Bonds9

About methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate

methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate (PubChem CID 135064350) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
PubChem CID135064350
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(/C=C/C(=O)OC)c1S(=O)c1ccccn1
InChIInChI=1S/C22H23NO5S/c1-3-4-16-28-21(25)14-12-18-9-7-8-17(11-13-20(24)27-2)22(18)29(26)19-10-5-6-15-23-19/h5-15H,3-4,16H2,1-2H3/b13-11+,14-12+
InChIKeyWTGQXTHSWDXPLK-PHEQNACWSA-N
XLogP3.79
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate (CID 135064350) is methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cccc(/C=C/C(=O)OC)c1S(=O)c1ccccn1.
What is the InChIKey of methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate?
The InChIKey is WTGQXTHSWDXPLK-PHEQNACWSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-4-16-28-21(25)14-12-18-9-7-8-17(11-13-20(24)27-2)22(18)29(26)19-10-5-6-15-23-19/h5-15H,3-4,16H2,1-2H3/b13-11+,14-12+.
What are the key properties of methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate?
methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate is sourced from PubChem (CID 135064350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).