[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

C16H22N2O2S — CID 63175231

IUPAC[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C#CCO)s2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-17(4-2)13-9-10-18(12-13)16(20)15-8-7-14(21-15)6-5-11-19/h7-8,13,19H,3-4,9-12H2,1-2H3
InChIKeyBBCWITWWTPIPLZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.65
Rot. Bonds4

About [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (PubChem CID 63175231) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
PubChem CID63175231
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C#CCO)s2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-17(4-2)13-9-10-18(12-13)16(20)15-8-7-14(21-15)6-5-11-19/h7-8,13,19H,3-4,9-12H2,1-2H3
InChIKeyBBCWITWWTPIPLZ-UHFFFAOYSA-N
XLogP1.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61422006
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 63175273
(2,6-dimethylmorpholin-4-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61074722
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61077088
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837182
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
N-cyclohexyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076880
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537075
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165844
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61216696
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (CID 63175231) is [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is CCN(CC)C1CCN(C(=O)c2ccc(C#CCO)s2)C1.
What is the InChIKey of [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is BBCWITWWTPIPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-17(4-2)13-9-10-18(12-13)16(20)15-8-7-14(21-15)6-5-11-19/h7-8,13,19H,3-4,9-12H2,1-2H3.
What are the key properties of [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 306.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 63175231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).