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

C14H16BrNOS2 — CID 116639438

IUPAC[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrNOS2/c15-9-10-4-2-1-3-6-16(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10H,1-4,6,9H2
InChIKeyUYWUGZUAVMOMGH-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.74
Rot. Bonds2

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

[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 116639438) has the molecular formula C14H16BrNOS2 and a molecular weight of 358.33 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID116639438
Molecular FormulaC14H16BrNOS2
Molecular Weight358.33 g/mol
Exact Mass356.99
IUPAC Name[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrNOS2/c15-9-10-4-2-1-3-6-16(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10H,1-4,6,9H2
InChIKeyUYWUGZUAVMOMGH-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116636360
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80740068
[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 116639344
[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
N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
cyclobutyl(thieno[3,2-b]thiophen-5-yl)methanone
CID 115811428
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (CID 116639438) is [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is O=C(c1cc2sccc2s1)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is UYWUGZUAVMOMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS2/c15-9-10-4-2-1-3-6-16(10)14(17)13-8-12-11(19-13)5-7-18-12/h5,7-8,10H,1-4,6,9H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 358.33 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 116639438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).