(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C14H21NO2S — CID 116636453

IUPAC(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCc1ccsc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C14H21NO2S/c1-2-11-7-9-18-13(11)14(17)15-8-5-3-4-6-12(15)10-16/h7,9,12,16H,2-6,8,10H2,1H3
InChIKeyXJLNQCSGEGDFRZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds3

About (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636453) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636453
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCc1ccsc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C14H21NO2S/c1-2-11-7-9-18-13(11)14(17)15-8-5-3-4-6-12(15)10-16/h7,9,12,16H,2-6,8,10H2,1H3
InChIKeyXJLNQCSGEGDFRZ-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3-ethylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66264413
(3-bromothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261291
1-(3-ethylthiophene-2-carbonyl)piperidine-2-carbonitrile
CID 79975737
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116636360
(3-aminothiophen-2-yl)-(2-propylpiperidin-1-yl)methanone
CID 83052263
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 116639344
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254

Frequently Asked Questions

What is the IUPAC name of (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636453) is (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is CCc1ccsc1C(=O)N1CCCCCC1CO.
What is the InChIKey of (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is XJLNQCSGEGDFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-11-7-9-18-13(11)14(17)15-8-5-3-4-6-12(15)10-16/h7,9,12,16H,2-6,8,10H2,1H3.
What are the key properties of (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 267.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).