4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide

C17H17NO2S — CID 86012888

IUPAC4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide
SMILESCC(C)C(=O)C(=Cc1ccsc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17NO2S/c1-12(2)16(19)15(10-13-8-9-21-11-13)17(20)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,20)
InChIKeyBLBXTPBYLVEYKF-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.00
Rot. Bonds5

About 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide

4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide (PubChem CID 86012888) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide
PubChem CID86012888
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide
SMILESCC(C)C(=O)C(=Cc1ccsc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17NO2S/c1-12(2)16(19)15(10-13-8-9-21-11-13)17(20)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,20)
InChIKeyBLBXTPBYLVEYKF-UHFFFAOYSA-N
XLogP4.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide?
The IUPAC name of 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide (CID 86012888) is 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide.
What is the SMILES notation for 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide?
The canonical SMILES for 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide is CC(C)C(=O)C(=Cc1ccsc1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide?
The InChIKey is BLBXTPBYLVEYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12(2)16(19)15(10-13-8-9-21-11-13)17(20)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,20).
What are the key properties of 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide?
4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide has a molecular weight of 299.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide is sourced from PubChem (CID 86012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).