2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide

C20H15ClN2O2S — CID 51111967

IUPAC2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc(Cl)s1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15ClN2O2S/c21-18-12-11-16(26-18)13-17(19(24)22-14-7-3-1-4-8-14)20(25)23-15-9-5-2-6-10-15/h1-13H,(H,22,24)(H,23,25)
InChIKeyBWAUHNJIYXYCQZ-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.06
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide

2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide (PubChem CID 51111967) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
PubChem CID51111967
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc(Cl)s1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15ClN2O2S/c21-18-12-11-16(26-18)13-17(19(24)22-14-7-3-1-4-8-14)20(25)23-15-9-5-2-6-10-15/h1-13H,(H,22,24)(H,23,25)
InChIKeyBWAUHNJIYXYCQZ-UHFFFAOYSA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.06
H-Bond Donors ≤ 52
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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Related Compounds

2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
CID 87048269
N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 2455673
N,N'-bis(2-methylphenyl)-2-[(5-methylthiophen-2-yl)methylidene]propanediamide
CID 9446875
2-anilino-N-phenylprop-2-enamide
CID 20522355
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
2-[(2-chlorophenyl)methylidene]-N,N'-bis(4-methylphenyl)propanediamide
CID 7970977
(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
CID 87048275
2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
CID 123578791
(2Z)-4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
CID 18530945
4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
CID 4076750
potassium 2-anilino-2-oxoacetate
CID 23690423
N'-hydroxy-N-phenyloxamide
CID 5008441

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide (CID 51111967) is 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide is O=C(Nc1ccccc1)C(=Cc1ccc(Cl)s1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide?
The InChIKey is BWAUHNJIYXYCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-18-12-11-16(26-18)13-17(19(24)22-14-7-3-1-4-8-14)20(25)23-15-9-5-2-6-10-15/h1-13H,(H,22,24)(H,23,25).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide?
2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide has a molecular weight of 382.87 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide is sourced from PubChem (CID 51111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).