N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide

C20H14Cl2N2O2S — CID 2455673

IUPACN,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
SMILESO=C(Nc1cccc(Cl)c1)C(=Cc1cccs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-13-4-1-6-15(10-13)23-19(25)18(12-17-8-3-9-27-17)20(26)24-16-7-2-5-14(22)11-16/h1-12H,(H,23,25)(H,24,26)
InChIKeyIXEQHADEERPCSI-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.72
Rot. Bonds5

About N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide

N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide (PubChem CID 2455673) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide.

Molecular Properties

Compound NameN,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
PubChem CID2455673
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC NameN,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
SMILESO=C(Nc1cccc(Cl)c1)C(=Cc1cccs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-13-4-1-6-15(10-13)23-19(25)18(12-17-8-3-9-27-17)20(26)24-16-7-2-5-14(22)11-16/h1-12H,(H,23,25)(H,24,26)
InChIKeyIXEQHADEERPCSI-UHFFFAOYSA-N
XLogP5.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.72
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

(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
N,N'-bis(2-fluorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 4810053
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447
N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 2445234
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
2-(thiophen-2-ylmethylidene)propanedioic acid
CID 4714957
N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262889

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide?
The IUPAC name of N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide (CID 2455673) is N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide.
What is the SMILES notation for N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide?
The canonical SMILES for N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide is O=C(Nc1cccc(Cl)c1)C(=Cc1cccs1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide?
The InChIKey is IXEQHADEERPCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-13-4-1-6-15(10-13)23-19(25)18(12-17-8-3-9-27-17)20(26)24-16-7-2-5-14(22)11-16/h1-12H,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide?
N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide has a molecular weight of 417.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide is sourced from PubChem (CID 2455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).