N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide

C17H13NO2S — CID 786578

IUPACN-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-11(19)18-13-8-6-12(7-9-13)10-16-17(20)14-4-2-3-5-15(14)21-16/h2-10H,1H3,(H,18,19)/b16-10-
InChIKeyLFROCFDQMGUQAE-YBEGLDIGSA-N
MW295.36 g/mol
LogP3.97
Rot. Bonds2

About N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide

N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide (PubChem CID 786578) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide
PubChem CID786578
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC NameN-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO2S/c1-11(19)18-13-8-6-12(7-9-13)10-16-17(20)14-4-2-3-5-15(14)21-16/h2-10H,1H3,(H,18,19)/b16-10-
InChIKeyLFROCFDQMGUQAE-YBEGLDIGSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', '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-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide (CID 786578) is N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide?
The InChIKey is LFROCFDQMGUQAE-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-11(19)18-13-8-6-12(7-9-13)10-16-17(20)14-4-2-3-5-15(14)21-16/h2-10H,1H3,(H,18,19)/b16-10-.
What are the key properties of N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide?
N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide has a molecular weight of 295.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 786578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).