(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one

C19H18O2S — CID 805820

IUPAC(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18O2S/c1-13(2)12-21-15-9-7-14(8-10-15)11-18-19(20)16-5-3-4-6-17(16)22-18/h3-11,13H,12H2,1-2H3/b18-11+
InChIKeyUBLWXKBLDSACDY-WOJGMQOQSA-N
MW310.42 g/mol
LogP5.05
Rot. Bonds4

About (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one

(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 805820) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID805820
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18O2S/c1-13(2)12-21-15-9-7-14(8-10-15)11-18-19(20)16-5-3-4-6-17(16)22-18/h3-11,13H,12H2,1-2H3/b18-11+
InChIKeyUBLWXKBLDSACDY-WOJGMQOQSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one (CID 805820) is (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one is CC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is UBLWXKBLDSACDY-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H18O2S/c1-13(2)12-21-15-9-7-14(8-10-15)11-18-19(20)16-5-3-4-6-17(16)22-18/h3-11,13H,12H2,1-2H3/b18-11+.
What are the key properties of (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one?
(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 310.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 805820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).