[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate

C21H20O3S — CID 157229196

IUPAC[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccccc3)sc2c1
InChIInChI=1S/C21H20O3S/c1-3-21(22)24-14-15(2)13-23-18-10-9-17-11-19(25-20(17)12-18)16-7-5-4-6-8-16/h3-12,15H,1,13-14H2,2H3
InChIKeyKDPKLZIFFYHCOP-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.31
Rot. Bonds7

About [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate

[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate (PubChem CID 157229196) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
PubChem CID157229196
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccccc3)sc2c1
InChIInChI=1S/C21H20O3S/c1-3-21(22)24-14-15(2)13-23-18-10-9-17-11-19(25-20(17)12-18)16-7-5-4-6-8-16/h3-12,15H,1,13-14H2,2H3
InChIKeyKDPKLZIFFYHCOP-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.31
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 [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate?
The IUPAC name of [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate (CID 157229196) is [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate?
The canonical SMILES for [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate is C=CC(=O)OCC(C)COc1ccc2cc(-c3ccccc3)sc2c1.
What is the InChIKey of [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate?
The InChIKey is KDPKLZIFFYHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-3-21(22)24-14-15(2)13-23-18-10-9-17-11-19(25-20(17)12-18)16-7-5-4-6-8-16/h3-12,15H,1,13-14H2,2H3.
What are the key properties of [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate?
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate has a molecular weight of 352.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate is sourced from PubChem (CID 157229196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).