3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide

C15H22N2OS — CID 134057487

IUPAC3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C15H22N2OS/c1-12(2)10-15(18)16-11-13(14-6-5-9-19-14)17-7-3-4-8-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18)
InChIKeyVGWJFYWSCVRIHB-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.97
Rot. Bonds5

About 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide

3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide (PubChem CID 134057487) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
PubChem CID134057487
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C15H22N2OS/c1-12(2)10-15(18)16-11-13(14-6-5-9-19-14)17-7-3-4-8-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18)
InChIKeyVGWJFYWSCVRIHB-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
CID 110303053
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46522611
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-sulfamoylpropanamide
CID 138005791
2,2-dimethyl-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]propanamide
CID 134057464
4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
CID 67780498

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide (CID 134057487) is 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide is CC(C)=CC(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide?
The InChIKey is VGWJFYWSCVRIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12(2)10-15(18)16-11-13(14-6-5-9-19-14)17-7-3-4-8-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18).
What are the key properties of 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide?
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide has a molecular weight of 278.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide is sourced from PubChem (CID 134057487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).