[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone

C14H17NO2S2 — CID 116636360

IUPAC[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCCCCC1CO
InChIInChI=1S/C14H17NO2S2/c16-9-10-4-2-1-3-6-15(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10,16H,1-4,6,9H2
InChIKeyDIURRGXFSPWJIO-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.34
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone

[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 116636360) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID116636360
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCCCCC1CO
InChIInChI=1S/C14H17NO2S2/c16-9-10-4-2-1-3-6-15(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10,16H,1-4,6,9H2
InChIKeyDIURRGXFSPWJIO-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116639438
[2-(1-aminoethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80745111
ethyl 1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-2-carboxylate
CID 78991939
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
(5-bromothiophen-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421504
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80740068
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (CID 116636360) is [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is O=C(c1cc2sccc2s1)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is DIURRGXFSPWJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c16-9-10-4-2-1-3-6-15(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10,16H,1-4,6,9H2.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 295.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 116636360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).