3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one

C16H13NO2S — CID 75668680

IUPAC3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one
SMILESCOc1ccc(/N=C/C2SC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO2S/c1-19-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(18)20-15/h2-10,15H,1H3/b17-10+
InChIKeyVPZLGWUJBLYVPP-LICLKQGHSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds3

About 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one

3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one (PubChem CID 75668680) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one
PubChem CID75668680
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one
SMILESCOc1ccc(/N=C/C2SC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO2S/c1-19-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(18)20-15/h2-10,15H,1H3/b17-10+
InChIKeyVPZLGWUJBLYVPP-LICLKQGHSA-N
XLogP4.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
CID 122231507
6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
CID 24972502
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
N-(4-methoxyphenyl)-2,2,2-triphenylethanimine
CID 10872538
1-[(1S)-3-hydroxy-1-(4-methoxyphenyl)-1H-inden-2-yl]ethanone
CID 135004359
6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
CID 585576
2-(4-methoxyphenyl)iminoacetate
CID 22600240
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
CID 124542757
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
CID 2847560

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one?
The IUPAC name of 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one (CID 75668680) is 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one?
The canonical SMILES for 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one is COc1ccc(/N=C/C2SC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one?
The InChIKey is VPZLGWUJBLYVPP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(18)20-15/h2-10,15H,1H3/b17-10+.
What are the key properties of 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one?
3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one has a molecular weight of 283.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one is sourced from PubChem (CID 75668680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).