(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide

C16H22N2OS — CID 6031417

IUPAC(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccsc1
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-9-18-16(19)15(12-17)11-14-8-10-20-13-14/h8,10-11,13H,2-7,9H2,1H3,(H,18,19)/b15-11+
InChIKeyFMAHYDRPOUQESS-RVDMUPIBSA-N
MW290.43 g/mol
LogP4.13
Rot. Bonds9

About (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide

(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide (PubChem CID 6031417) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
PubChem CID6031417
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccsc1
InChIInChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-9-18-16(19)15(12-17)11-14-8-10-20-13-14/h8,10-11,13H,2-7,9H2,1H3,(H,18,19)/b15-11+
InChIKeyFMAHYDRPOUQESS-RVDMUPIBSA-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

2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-3-ylprop-2-enamide
CID 2377888
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide (CID 6031417) is (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1ccsc1.
What is the InChIKey of (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide?
The InChIKey is FMAHYDRPOUQESS-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-3-4-5-6-7-9-18-16(19)15(12-17)11-14-8-10-20-13-14/h8,10-11,13H,2-7,9H2,1H3,(H,18,19)/b15-11+.
What are the key properties of (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide?
(E)-2-cyano-N-octyl-3-thiophen-3-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 (E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 6031417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).