N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide

C11H11N3O2S — CID 3738158

IUPACN-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)NC(=O)C(C#N)=CNCc1cccs1
InChIInChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16)
InChIKeyXKWAYLXNFCIIAO-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.91
Rot. Bonds4

About N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide

N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide (PubChem CID 3738158) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound NameN-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
PubChem CID3738158
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)NC(=O)C(C#N)=CNCc1cccs1
InChIInChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16)
InChIKeyXKWAYLXNFCIIAO-UHFFFAOYSA-N
XLogP0.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methoxypropyl)amino]-4-oxo-2-(2-thienyl)-3,4-dihydro-2H-1,3-thiazine-5-carbonitrile
CID 327069
3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine
CID 825326
4-methylsulfanyl-2-oxo-6-(2-thienyl)-1H-pyridine-3-carbonitrile
CID 2743463
2-Cyano-N-(2-thienylmethyl)acetamide
CID 601924
N-[(thiophen-2-yl)methyl]butanamide
CID 4117885
3-Oxo-5-[2-(2-thienyl)ethylamino]isothiazole-4-carbonitrile
CID 16727913
N-ethyl-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 45825484
N,1-dimethyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 118740673
6-oxo-N-(thiophen-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
CID 2107963
2-[(6-oxo-1,6-dihydropyridin-3-yl)formamido]-N-[(thiophen-2-yl)methyl]acetamide
CID 49670779
1-methyl-2-oxo-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 45808090
2-(cyanomethylsulfanyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 45885668

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The IUPAC name of N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide (CID 3738158) is N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide is CC(=O)NC(=O)C(C#N)=CNCc1cccs1.
What is the InChIKey of N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The InChIKey is XKWAYLXNFCIIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16).
What are the key properties of N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide has a molecular weight of 249.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 3738158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).