N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide

C18H16N2O2S — CID 5401877

IUPACN-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide
SMILESCC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIInChI=1S/C18H16N2O2S/c1-11-8-9-15(12(2)10-11)20(13(3)21)19-18-17(22)14-6-4-5-7-16(14)23-18/h4-10H,1-3H3/b19-18-
InChIKeyYQXATWOKTUWEGB-HNENSFHCSA-N
MW324.41 g/mol
LogP3.96
Rot. Bonds2

About N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide

N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide (PubChem CID 5401877) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide
PubChem CID5401877
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide
SMILESCC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIInChI=1S/C18H16N2O2S/c1-11-8-9-15(12(2)10-11)20(13(3)21)19-18-17(22)14-6-4-5-7-16(14)23-18/h4-10H,1-3H3/b19-18-
InChIKeyYQXATWOKTUWEGB-HNENSFHCSA-N
XLogP3.96
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives_B(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide (CID 5401877) is N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide is CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide?
The InChIKey is YQXATWOKTUWEGB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-8-9-15(12(2)10-11)20(13(3)21)19-18-17(22)14-6-4-5-7-16(14)23-18/h4-10H,1-3H3/b19-18-.
What are the key properties of N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide?
N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide has a molecular weight of 324.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide is sourced from PubChem (CID 5401877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).