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

C13H14BrNOS2 — CID 80740068

IUPAC[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCC(CBr)CC1
InChIInChI=1S/C13H14BrNOS2/c14-8-9-1-4-15(5-2-9)13(16)12-7-11-10(18-12)3-6-17-11/h3,6-7,9H,1-2,4-5,8H2
InChIKeyNVPMMFPFTNDRCU-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.21
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone

[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 80740068) has the molecular formula C13H14BrNOS2 and a molecular weight of 344.30 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID80740068
Molecular FormulaC13H14BrNOS2
Molecular Weight344.30 g/mol
Exact Mass342.97
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1CCC(CBr)CC1
InChIInChI=1S/C13H14BrNOS2/c14-8-9-1-4-15(5-2-9)13(16)12-7-11-10(18-12)3-6-17-11/h3,6-7,9H,1-2,4-5,8H2
InChIKeyNVPMMFPFTNDRCU-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.21
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

N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116639438
(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 102962098
[4-(piperidin-4-ylmethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 119932470
[4-(piperidin-3-ylmethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 119932473
[3-(methylaminomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80746000
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 122150795
[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116636360
2-bromo-1-thieno[3,2-b]thiophen-5-ylethanone
CID 80738942
1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940589
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 119345742

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (CID 80740068) is [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is O=C(c1cc2sccc2s1)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is NVPMMFPFTNDRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS2/c14-8-9-1-4-15(5-2-9)13(16)12-7-11-10(18-12)3-6-17-11/h3,6-7,9H,1-2,4-5,8H2.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 344.30 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 80740068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).