3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one

C20H28N2OS — CID 91034153

IUPAC3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one
SMILESCCCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)CC1=S
InChIInChI=1S/C20H28N2OS/c1-4-5-6-7-8-13-22-19(24)15-17(20(22)23)14-16-9-11-18(12-10-16)21(2)3/h9-12,14H,4-8,13,15H2,1-3H3
InChIKeyJAFUZORBRCTZDW-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.67
Rot. Bonds8

About 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one

3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one (PubChem CID 91034153) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one
PubChem CID91034153
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one
SMILESCCCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)CC1=S
InChIInChI=1S/C20H28N2OS/c1-4-5-6-7-8-13-22-19(24)15-17(20(22)23)14-16-9-11-18(12-10-16)21(2)3/h9-12,14H,4-8,13,15H2,1-3H3
InChIKeyJAFUZORBRCTZDW-UHFFFAOYSA-N
XLogP4.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.67
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
3-[[4-(dimethylamino)phenyl]methylidene]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3724923
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide
CID 175335240
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
(5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one
CID 58958960
3-benzylidene-1-ethylpyrrolidine-2,5-dione
CID 75089434

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one (CID 91034153) is 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one is CCCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)CC1=S.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is JAFUZORBRCTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-4-5-6-7-8-13-22-19(24)15-17(20(22)23)14-16-9-11-18(12-10-16)21(2)3/h9-12,14H,4-8,13,15H2,1-3H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one?
3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 344.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]methylidene]-1-heptyl-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 91034153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).