2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

C20H21NOS — CID 3808078

IUPAC2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCN(C)c1ccc(C=C2CCCC(=Cc3cccs3)C2=O)cc1
InChIInChI=1S/C20H21NOS/c1-21(2)18-10-8-15(9-11-18)13-16-5-3-6-17(20(16)22)14-19-7-4-12-23-19/h4,7-14H,3,5-6H2,1-2H3
InChIKeyWISBRVIBVPLGKK-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.03
Rot. Bonds3

About 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one (PubChem CID 3808078) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
PubChem CID3808078
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCN(C)c1ccc(C=C2CCCC(=Cc3cccs3)C2=O)cc1
InChIInChI=1S/C20H21NOS/c1-21(2)18-10-8-15(9-11-18)13-16-5-3-6-17(20(16)22)14-19-7-4-12-23-19/h4,7-14H,3,5-6H2,1-2H3
InChIKeyWISBRVIBVPLGKK-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one (CID 3808078) is 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one is CN(C)c1ccc(C=C2CCCC(=Cc3cccs3)C2=O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is WISBRVIBVPLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-21(2)18-10-8-15(9-11-18)13-16-5-3-6-17(20(16)22)14-19-7-4-12-23-19/h4,7-14H,3,5-6H2,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 323.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 3808078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).