3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H10ClFN2OS — CID 5334682

IUPAC3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS/c17-14-12-3-1-2-4-13(12)22-15(14)16(21)20-19-9-10-5-7-11(18)8-6-10/h1-9H,(H,20,21)/b19-9+
InChIKeyHKDJTVMYSCJBFN-DJKKODMXSA-N
MW332.79 g/mol
LogP4.46
Rot. Bonds3

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

3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5334682) has the molecular formula C16H10ClFN2OS and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5334682
Molecular FormulaC16H10ClFN2OS
Molecular Weight332.79 g/mol
Exact Mass332.02
IUPAC Name3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS/c17-14-12-3-1-2-4-13(12)22-15(14)16(21)20-19-9-10-5-7-11(18)8-6-10/h1-9H,(H,20,21)/b19-9+
InChIKeyHKDJTVMYSCJBFN-DJKKODMXSA-N
XLogP4.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 5334682) is 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is HKDJTVMYSCJBFN-DJKKODMXSA-N. The full InChI is InChI=1S/C16H10ClFN2OS/c17-14-12-3-1-2-4-13(12)22-15(14)16(21)20-19-9-10-5-7-11(18)8-6-10/h1-9H,(H,20,21)/b19-9+.
What are the key properties of 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).