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

C13H14BrNOS2 — CID 102962098

IUPAC(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESCC1CCN(C(=O)c2cc3sccc3s2)CC1Br
InChIInChI=1S/C13H14BrNOS2/c1-8-2-4-15(7-9(8)14)13(16)12-6-11-10(18-12)3-5-17-11/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyNHVVHTNYHUUIEG-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.21
Rot. Bonds1

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

(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 102962098) has the molecular formula C13H14BrNOS2 and a molecular weight of 344.30 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID102962098
Molecular FormulaC13H14BrNOS2
Molecular Weight344.30 g/mol
Exact Mass342.97
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESCC1CCN(C(=O)c2cc3sccc3s2)CC1Br
InChIInChI=1S/C13H14BrNOS2/c1-8-2-4-15(7-9(8)14)13(16)12-6-11-10(18-12)3-5-17-11/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyNHVVHTNYHUUIEG-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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'}

Analyze (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone with MolForge

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Related Compounds

[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80740068
N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
[3-(methylaminomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80746000
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone
CID 106690241
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102962324
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 102679789
(4,5-dimethylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900652
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116639438
[4-(piperidin-4-ylmethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 119932470

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone (CID 102962098) is (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone is CC1CCN(C(=O)c2cc3sccc3s2)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is NHVVHTNYHUUIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS2/c1-8-2-4-15(7-9(8)14)13(16)12-6-11-10(18-12)3-5-17-11/h3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
(3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 344.30 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 102962098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).