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

C16H10ClFN2OS — CID 5011440

IUPAC3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cccc(F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS/c17-14-12-6-1-2-7-13(12)22-15(14)16(21)20-19-9-10-4-3-5-11(18)8-10/h1-9H,(H,20,21)
InChIKeyCYCALCYCNYDHFZ-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.46
Rot. Bonds3

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

3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5011440) has the molecular formula C16H10ClFN2OS and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5011440
Molecular FormulaC16H10ClFN2OS
Molecular Weight332.79 g/mol
Exact Mass332.02
IUPAC Name3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cccc(F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS/c17-14-12-6-1-2-7-13(12)22-15(14)16(21)20-19-9-10-4-3-5-11(18)8-10/h1-9H,(H,20,21)
InChIKeyCYCALCYCNYDHFZ-UHFFFAOYSA-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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Related Compounds

3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11037566
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 5011440) is 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1cccc(F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CYCALCYCNYDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2OS/c17-14-12-6-1-2-7-13(12)22-15(14)16(21)20-19-9-10-4-3-5-11(18)8-10/h1-9H,(H,20,21).
What are the key properties of 3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3-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-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5011440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).