(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide

C16H21N3O2S — CID 2135555

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C16H21N3O2S/c1-13-3-10-22-15(13)11-14(12-17)16(20)18-4-2-5-19-6-8-21-9-7-19/h3,10-11H,2,4-9H2,1H3,(H,18,20)/b14-11+
InChIKeyLTGXNARYWUHEEE-SDNWHVSQSA-N
MW319.43 g/mol
LogP1.80
Rot. Bonds6

About (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 2135555) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID2135555
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C16H21N3O2S/c1-13-3-10-22-15(13)11-14(12-17)16(20)18-4-2-5-19-6-8-21-9-7-19/h3,10-11H,2,4-9H2,1H3,(H,18,20)/b14-11+
InChIKeyLTGXNARYWUHEEE-SDNWHVSQSA-N
XLogP1.80
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 2135555) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is LTGXNARYWUHEEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-13-3-10-22-15(13)11-14(12-17)16(20)18-4-2-5-19-6-8-21-9-7-19/h3,10-11H,2,4-9H2,1H3,(H,18,20)/b14-11+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 319.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 2135555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).