N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

C17H12FNO2S — CID 930462

IUPACN-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C17H12FNO2S/c1-11(20)19(14-8-4-3-7-13(14)18)10-16-17(21)12-6-2-5-9-15(12)22-16/h2-10H,1H3/b16-10-
InChIKeyPICBZAKONQQWDL-YBEGLDIGSA-N
MW313.35 g/mol
LogP4.01
Rot. Bonds2

About N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 930462) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID930462
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC NameN-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C17H12FNO2S/c1-11(20)19(14-8-4-3-7-13(14)18)10-16-17(21)12-6-2-5-9-15(12)22-16/h2-10H,1H3/b16-10-
InChIKeyPICBZAKONQQWDL-YBEGLDIGSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 930462) is N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is PICBZAKONQQWDL-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H12FNO2S/c1-11(20)19(14-8-4-3-7-13(14)18)10-16-17(21)12-6-2-5-9-15(12)22-16/h2-10H,1H3/b16-10-.
What are the key properties of N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 313.35 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 930462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).