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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Related Compounds

(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
(2E,6E)-2-[(2E)-2-(dimethylhydrazinylidene)ethylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 42917262
2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
CID 174752961
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
CID 45281164
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866

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).