3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide

C22H14Cl2N2O2S — CID 11362708

IUPAC3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-8-6-14(7-9-15)13-25-26-22(27)21-20(24)18-12-17(10-11-19(18)29-21)28-16-4-2-1-3-5-16/h1-13H,(H,26,27)/b25-13+
InChIKeyAKCHGXCOMWYYOU-DHRITJCHSA-N
MW441.34 g/mol
LogP6.76
Rot. Bonds5

About 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (PubChem CID 11362708) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
PubChem CID11362708
Molecular FormulaC22H14Cl2N2O2S
Molecular Weight441.34 g/mol
Exact Mass440.02
IUPAC Name3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-8-6-14(7-9-15)13-25-26-22(27)21-20(24)18-12-17(10-11-19(18)29-21)28-16-4-2-1-3-5-16/h1-13H,(H,26,27)/b25-13+
InChIKeyAKCHGXCOMWYYOU-DHRITJCHSA-N
XLogP6.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (CID 11362708) is 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The InChIKey is AKCHGXCOMWYYOU-DHRITJCHSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c23-15-8-6-14(7-9-15)13-25-26-22(27)21-20(24)18-12-17(10-11-19(18)29-21)28-16-4-2-1-3-5-16/h1-13H,(H,26,27)/b25-13+.
What are the key properties of 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11362708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).