3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide

C20H29NO3S — CID 57152626

IUPAC3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)C=Cc1sccc1CC(=O)CC(C)=O
InChIInChI=1S/C20H29NO3S/c1-3-4-5-6-7-8-12-21-20(24)10-9-19-17(11-13-25-19)15-18(23)14-16(2)22/h9-11,13H,3-8,12,14-15H2,1-2H3,(H,21,24)
InChIKeyMMFOETZASWRZMA-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.33
Rot. Bonds13

About 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide

3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide (PubChem CID 57152626) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide.

Molecular Properties

Compound Name3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide
PubChem CID57152626
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)C=Cc1sccc1CC(=O)CC(C)=O
InChIInChI=1S/C20H29NO3S/c1-3-4-5-6-7-8-12-21-20(24)10-9-19-17(11-13-25-19)15-18(23)14-16(2)22/h9-11,13H,3-8,12,14-15H2,1-2H3,(H,21,24)
InChIKeyMMFOETZASWRZMA-UHFFFAOYSA-N
XLogP4.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide?
The IUPAC name of 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide (CID 57152626) is 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide.
What is the SMILES notation for 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide?
The canonical SMILES for 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide is CCCCCCCCNC(=O)C=Cc1sccc1CC(=O)CC(C)=O.
What is the InChIKey of 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide?
The InChIKey is MMFOETZASWRZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-3-4-5-6-7-8-12-21-20(24)10-9-19-17(11-13-25-19)15-18(23)14-16(2)22/h9-11,13H,3-8,12,14-15H2,1-2H3,(H,21,24).
What are the key properties of 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide?
3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide has a molecular weight of 363.52 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxopentyl)thiophen-2-yl]-N-octylprop-2-enamide is sourced from PubChem (CID 57152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).