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

C19H17NO2S — CID 744708

IUPACN-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H17NO2S/c1-12-8-9-15(10-13(12)2)20(14(3)21)11-18-19(22)16-6-4-5-7-17(16)23-18/h4-11H,1-3H3/b18-11-
InChIKeyDXRWXXKVNYPFPW-WQRHYEAKSA-N
MW323.42 g/mol
LogP4.49
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 744708) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID744708
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC NameN-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H17NO2S/c1-12-8-9-15(10-13(12)2)20(14(3)21)11-18-19(22)16-6-4-5-7-17(16)23-18/h4-11H,1-3H3/b18-11-
InChIKeyDXRWXXKVNYPFPW-WQRHYEAKSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.49
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-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 744708) is N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is DXRWXXKVNYPFPW-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-12-8-9-15(10-13(12)2)20(14(3)21)11-18-19(22)16-6-4-5-7-17(16)23-18/h4-11H,1-3H3/b18-11-.
What are the key properties of N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 323.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 744708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).