(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone

C16H21NO2S — CID 79981345

IUPAC(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCCC1CCCN1C(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C16H21NO2S/c1-3-13-7-6-9-17(13)16(19)15-11-12(2)14(20-15)8-4-5-10-18/h11,13,18H,3,5-7,9-10H2,1-2H3
InChIKeyCTBRJJITSYYOND-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.81
Rot. Bonds3

About (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone

(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone (PubChem CID 79981345) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
PubChem CID79981345
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCCC1CCCN1C(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C16H21NO2S/c1-3-13-7-6-9-17(13)16(19)15-11-12(2)14(20-15)8-4-5-10-18/h11,13,18H,3,5-7,9-10H2,1-2H3
InChIKeyCTBRJJITSYYOND-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 79982089
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 79989780
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79977177
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
N-(2-cyclopentylethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977338

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The IUPAC name of (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone (CID 79981345) is (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone.
What is the SMILES notation for (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The canonical SMILES for (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone is CCC1CCCN1C(=O)c1cc(C)c(C#CCCO)s1.
What is the InChIKey of (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The InChIKey is CTBRJJITSYYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-13-7-6-9-17(13)16(19)15-11-12(2)14(20-15)8-4-5-10-18/h11,13,18H,3,5-7,9-10H2,1-2H3.
What are the key properties of (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone has a molecular weight of 291.42 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 (2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone is sourced from PubChem (CID 79981345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).