N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide

C17H13NO2S — CID 798166

IUPACN-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESO=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-12-18(10-13-6-2-1-3-7-13)11-16-17(20)14-8-4-5-9-15(14)21-16/h1-9,11-12H,10H2/b16-11-
InChIKeyCIFWOGZODTYLBU-WJDWOHSUSA-N
MW295.36 g/mol
LogP3.47
Rot. Bonds4

About N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide

N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (PubChem CID 798166) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.

Molecular Properties

Compound NameN-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
PubChem CID798166
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC NameN-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESO=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-12-18(10-13-6-2-1-3-7-13)11-16-17(20)14-8-4-5-9-15(14)21-16/h1-9,11-12H,10H2/b16-11-
InChIKeyCIFWOGZODTYLBU-WJDWOHSUSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.47
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': 'aldehyde', '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-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The IUPAC name of N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (CID 798166) is N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.
What is the SMILES notation for N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The canonical SMILES for N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The InChIKey is CIFWOGZODTYLBU-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-12-18(10-13-6-2-1-3-7-13)11-16-17(20)14-8-4-5-9-15(14)21-16/h1-9,11-12H,10H2/b16-11-.
What are the key properties of N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide has a molecular weight of 295.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is sourced from PubChem (CID 798166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).