(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

C16H21NO2S — CID 104691234

IUPAC(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCCC1CCCCCN1C(=O)c1sccc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-2-14-8-4-3-5-10-17(14)16(19)15-13(7-6-11-18)9-12-20-15/h9,12,14,18H,2-5,8,10-11H2,1H3
InChIKeyLXBUYQVGMGYYRY-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.89
Rot. Bonds2

About (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (PubChem CID 104691234) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
PubChem CID104691234
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCCC1CCCCCN1C(=O)c1sccc1C#CCO
InChIInChI=1S/C16H21NO2S/c1-2-14-8-4-3-5-10-17(14)16(19)15-13(7-6-11-18)9-12-20-15/h9,12,14,18H,2-5,8,10-11H2,1H3
InChIKeyLXBUYQVGMGYYRY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 55240496
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61077088
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
(3-aminothiophen-2-yl)-(2-propylpiperidin-1-yl)methanone
CID 83052263
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704

Frequently Asked Questions

What is the IUPAC name of (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (CID 104691234) is (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is CCC1CCCCCN1C(=O)c1sccc1C#CCO.
What is the InChIKey of (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is LXBUYQVGMGYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-14-8-4-3-5-10-17(14)16(19)15-13(7-6-11-18)9-12-20-15/h9,12,14,18H,2-5,8,10-11H2,1H3.
What are the key properties of (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 291.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 104691234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).