N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

C18H15NO2S — CID 786560

IUPACN-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1/Sc2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C18H15NO2S/c1-12-7-9-14(10-8-12)19(13(2)20)11-17-18(21)15-5-3-4-6-16(15)22-17/h3-11H,1-2H3/b17-11+
InChIKeyHLCJQHJRLMFUMN-GZTJUZNOSA-N
MW309.39 g/mol
LogP4.18
Rot. Bonds2

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

N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 786560) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID786560
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC NameN-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1/Sc2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C18H15NO2S/c1-12-7-9-14(10-8-12)19(13(2)20)11-17-18(21)15-5-3-4-6-16(15)22-17/h3-11H,1-2H3/b17-11+
InChIKeyHLCJQHJRLMFUMN-GZTJUZNOSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.18
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-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 786560) is N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is CC(=O)N(/C=C1/Sc2ccccc2C1=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is HLCJQHJRLMFUMN-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-12-7-9-14(10-8-12)19(13(2)20)11-17-18(21)15-5-3-4-6-16(15)22-17/h3-11H,1-2H3/b17-11+.
What are the key properties of N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 309.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 786560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).