2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide

C16H22N2OS — CID 5109316

IUPAC2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
SMILESCCCCCCCCNC(=O)C(C#N)=Cc1cccs1
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-10-18-16(19)14(13-17)12-15-9-8-11-20-15/h8-9,11-12H,2-7,10H2,1H3,(H,18,19)
InChIKeyAKRWBGOLBPXTQY-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.13
Rot. Bonds9

About 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide

2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 5109316) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
PubChem CID5109316
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
SMILESCCCCCCCCNC(=O)C(C#N)=Cc1cccs1
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-10-18-16(19)14(13-17)12-15-9-8-11-20-15/h8-9,11-12H,2-7,10H2,1H3,(H,18,19)
InChIKeyAKRWBGOLBPXTQY-UHFFFAOYSA-N
XLogP4.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
(E)-2-cyano-N-(2-morpholin-4-ium-4-ylethyl)-3-thiophen-2-ylprop-2-enamide
CID 2135288
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
CID 135428328

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide (CID 5109316) is 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide is CCCCCCCCNC(=O)C(C#N)=Cc1cccs1.
What is the InChIKey of 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is AKRWBGOLBPXTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-10-18-16(19)14(13-17)12-15-9-8-11-20-15/h8-9,11-12H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide?
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 290.43 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5109316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).