N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide

C22H15ClN2O2S — CID 11315752

IUPACN-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl
InChIInChI=1S/C22H15ClN2O2S/c23-20-18-13-17(27-16-9-5-2-6-10-16)11-12-19(18)28-21(20)22(26)25-24-14-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b24-14+
InChIKeyKGVLCKJZIOBTFO-ZVHZXABRSA-N
MW406.89 g/mol
LogP6.11
Rot. Bonds5

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

N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide (PubChem CID 11315752) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide
PubChem CID11315752
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC NameN-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl
InChIInChI=1S/C22H15ClN2O2S/c23-20-18-13-17(27-16-9-5-2-6-10-16)11-12-19(18)28-21(20)22(26)25-24-14-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b24-14+
InChIKeyKGVLCKJZIOBTFO-ZVHZXABRSA-N
XLogP6.11
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.11
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'}

Analyze N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide (CID 11315752) is N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccccc1)c1sc2ccc(Oc3ccccc3)cc2c1Cl.
What is the InChIKey of N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide?
The InChIKey is KGVLCKJZIOBTFO-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-20-18-13-17(27-16-9-5-2-6-10-16)11-12-19(18)28-21(20)22(26)25-24-14-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b24-14+.
What are the key properties of N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide?
N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide has a molecular weight of 406.89 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11315752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).