(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide

C13H13N3OS — CID 47109319

IUPAC(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H13N3OS/c14-7-2-9-16(10-3-8-15)13(17)6-5-12-4-1-11-18-12/h1,4-6,11H,2-3,9-10H2/b6-5+
InChIKeyTVGFGZFPFAUDGU-AATRIKPKSA-N
MW259.33 g/mol
LogP2.42
Rot. Bonds6

About (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 47109319) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID47109319
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H13N3OS/c14-7-2-9-16(10-3-8-15)13(17)6-5-12-4-1-11-18-12/h1,4-6,11H,2-3,9-10H2/b6-5+
InChIKeyTVGFGZFPFAUDGU-AATRIKPKSA-N
XLogP2.42
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide (CID 47109319) is (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide is N#CCCN(CCC#N)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is TVGFGZFPFAUDGU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-7-2-9-16(10-3-8-15)13(17)6-5-12-4-1-11-18-12/h1,4-6,11H,2-3,9-10H2/b6-5+.
What are the key properties of (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 259.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 47109319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).