2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate

C19H17NO2S — CID 58726820

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCSC1=NCc2ccccc21
InChIInChI=1S/C19H17NO2S/c21-18(11-10-15-6-2-1-3-7-15)22-12-13-23-19-17-9-5-4-8-16(17)14-20-19/h1-11H,12-14H2/b11-10+
InChIKeyKAPGUQBKFVPIFD-ZHACJKMWSA-N
MW323.42 g/mol
LogP3.94
Rot. Bonds5

About 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate

2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate (PubChem CID 58726820) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate
PubChem CID58726820
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCSC1=NCc2ccccc21
InChIInChI=1S/C19H17NO2S/c21-18(11-10-15-6-2-1-3-7-15)22-12-13-23-19-17-9-5-4-8-16(17)14-20-19/h1-11H,12-14H2/b11-10+
InChIKeyKAPGUQBKFVPIFD-ZHACJKMWSA-N
XLogP3.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate (CID 58726820) is 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCSC1=NCc2ccccc21.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is KAPGUQBKFVPIFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17NO2S/c21-18(11-10-15-6-2-1-3-7-15)22-12-13-23-19-17-9-5-4-8-16(17)14-20-19/h1-11H,12-14H2/b11-10+.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 323.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 58726820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).