3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C22H14Cl2N2O2S — CID 11037566

IUPAC3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-9-10-19-18(12-15)20(24)21(29-19)22(27)26-25-13-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-13H,(H,26,27)/b25-13+
InChIKeyYXCGVXYKDXLPGS-DHRITJCHSA-N
MW441.34 g/mol
LogP6.76
Rot. Bonds5

About 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 11037566) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID11037566
Molecular FormulaC22H14Cl2N2O2S
Molecular Weight441.34 g/mol
Exact Mass440.02
IUPAC Name3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-9-10-19-18(12-15)20(24)21(29-19)22(27)26-25-13-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-13H,(H,26,27)/b25-13+
InChIKeyYXCGVXYKDXLPGS-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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Related Compounds

3-chloro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94847748
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 11037566) is 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1sc2ccc(Cl)cc2c1Cl.
What is the InChIKey of 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is YXCGVXYKDXLPGS-DHRITJCHSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c23-15-9-10-19-18(12-15)20(24)21(29-19)22(27)26-25-13-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-13H,(H,26,27)/b25-13+.
What are the key properties of 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-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 3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11037566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).