5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one

C17H22N2O2S — CID 86787404

IUPAC5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCCCC2/C=C/c2cccs2)N1
InChIInChI=1S/C17H22N2O2S/c20-16-10-9-15(18-16)17(21)19-11-3-1-2-5-13(19)7-8-14-6-4-12-22-14/h4,6-8,12-13,15H,1-3,5,9-11H2,(H,18,20)/b8-7+
InChIKeyYTFCWCIWSASAPA-BQYQJAHWSA-N
MW318.44 g/mol
LogP2.81
Rot. Bonds3

About 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one

5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 86787404) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one
PubChem CID86787404
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCCCC2/C=C/c2cccs2)N1
InChIInChI=1S/C17H22N2O2S/c20-16-10-9-15(18-16)17(21)19-11-3-1-2-5-13(19)7-8-14-6-4-12-22-14/h4,6-8,12-13,15H,1-3,5,9-11H2,(H,18,20)/b8-7+
InChIKeyYTFCWCIWSASAPA-BQYQJAHWSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide
CID 75502233
6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 120552827
5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid
CID 120552822
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
(5R)-5-[(2S)-2-benzylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95351095
(2S)-1-(5-oxopyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 66264258
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
(5R)-5-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240251
(5R)-5-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240250
(5R)-5-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240252
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one (CID 86787404) is 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCCCC2/C=C/c2cccs2)N1.
What is the InChIKey of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YTFCWCIWSASAPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16-10-9-15(18-16)17(21)19-11-3-1-2-5-13(19)7-8-14-6-4-12-22-14/h4,6-8,12-13,15H,1-3,5,9-11H2,(H,18,20)/b8-7+.
What are the key properties of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one?
5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 318.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 86787404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).