[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

C16H21NO2S — CID 79989780

IUPAC[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC2C(C)C)sc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-11(2)13-6-4-8-17(13)16(19)15-10-12(3)14(20-15)7-5-9-18/h10-11,13,18H,4,6,8-9H2,1-3H3
InChIKeyMMUQKXDWIJWZPG-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.66
Rot. Bonds2

About [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 79989780) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID79989780
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC2C(C)C)sc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-11(2)13-6-4-8-17(13)16(19)15-10-12(3)14(20-15)7-5-9-18/h10-11,13,18H,4,6,8-9H2,1-3H3
InChIKeyMMUQKXDWIJWZPG-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.66
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

1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79981345
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 79975418
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 79976121
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 107522754
N-(1-ethylpiperidin-3-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977769
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
CID 79989536
N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79977994
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976966

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 79989780) is [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is Cc1cc(C(=O)N2CCCC2C(C)C)sc1C#CCO.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is MMUQKXDWIJWZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-11(2)13-6-4-8-17(13)16(19)15-10-12(3)14(20-15)7-5-9-18/h10-11,13,18H,4,6,8-9H2,1-3H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79989780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).