ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate

C17H17NO2S — CID 5376516

IUPACethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Sc1ccc(C)nc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-3-20-17(19)11-16(14-7-5-4-6-8-14)21-15-10-9-13(2)18-12-15/h4-12H,3H2,1-2H3/b16-11+
InChIKeyPXAZBKBYQMCZHK-LFIBNONCSA-N
MW299.40 g/mol
LogP4.09
Rot. Bonds5

About ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate

ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate (PubChem CID 5376516) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate
PubChem CID5376516
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Sc1ccc(C)nc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-3-20-17(19)11-16(14-7-5-4-6-8-14)21-15-10-9-13(2)18-12-15/h4-12H,3H2,1-2H3/b16-11+
InChIKeyPXAZBKBYQMCZHK-LFIBNONCSA-N
XLogP4.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate (CID 5376516) is ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate is CCOC(=O)/C=C(/Sc1ccc(C)nc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate?
The InChIKey is PXAZBKBYQMCZHK-LFIBNONCSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-20-17(19)11-16(14-7-5-4-6-8-14)21-15-10-9-13(2)18-12-15/h4-12H,3H2,1-2H3/b16-11+.
What are the key properties of ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate?
ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate has a molecular weight of 299.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 5376516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).