(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H15ClO2S — CID 2256359

IUPAC(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)Sc2ccccc21
InChIInChI=1S/C22H15ClO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-
InChIKeyRVJYXDYTMZMYCN-BKUYFWCQSA-N
MW378.88 g/mol
LogP6.25
Rot. Bonds4

About (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 2256359) has the molecular formula C22H15ClO2S and a molecular weight of 378.88 g/mol. Its IUPAC name is (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID2256359
Molecular FormulaC22H15ClO2S
Molecular Weight378.88 g/mol
Exact Mass378.05
IUPAC Name(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)Sc2ccccc21
InChIInChI=1S/C22H15ClO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-
InChIKeyRVJYXDYTMZMYCN-BKUYFWCQSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 56.25
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 (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 2256359) is (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is RVJYXDYTMZMYCN-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H15ClO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-.
What are the key properties of (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 378.88 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 2256359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).