ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate

C20H19NO3S — CID 58159209

IUPACethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate
SMILESC=C(CC(C#N)(C(=O)OCC)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-24-19(22)20(15-21,17-10-6-4-7-11-17)14-16(2)25(23)18-12-8-5-9-13-18/h4-13H,2-3,14H2,1H3
InChIKeyOQDSUIFASWLPLL-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate

ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate (PubChem CID 58159209) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate
PubChem CID58159209
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nameethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate
SMILESC=C(CC(C#N)(C(=O)OCC)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-24-19(22)20(15-21,17-10-6-4-7-11-17)14-16(2)25(23)18-12-8-5-9-13-18/h4-13H,2-3,14H2,1H3
InChIKeyOQDSUIFASWLPLL-UHFFFAOYSA-N
XLogP3.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate?
The IUPAC name of ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate (CID 58159209) is ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate.
What is the SMILES notation for ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate?
The canonical SMILES for ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate is C=C(CC(C#N)(C(=O)OCC)c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate?
The InChIKey is OQDSUIFASWLPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-24-19(22)20(15-21,17-10-6-4-7-11-17)14-16(2)25(23)18-12-8-5-9-13-18/h4-13H,2-3,14H2,1H3.
What are the key properties of ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate?
ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate has a molecular weight of 353.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate is sourced from PubChem (CID 58159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).