2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone

C17H12Br2O2S2 — CID 102137065

IUPAC2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone
SMILESCc1c(C(=O)CBr)sc2sc(C(=O)CBr)c(-c3ccccc3)c12
InChIInChI=1S/C17H12Br2O2S2/c1-9-13-14(10-5-3-2-4-6-10)16(12(21)8-19)23-17(13)22-15(9)11(20)7-18/h2-6H,7-8H2,1H3
InChIKeyNSEPSUFSLUXGAP-UHFFFAOYSA-N
MW472.22 g/mol
LogP6.09
Rot. Bonds5

About 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone

2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone (PubChem CID 102137065) has the molecular formula C17H12Br2O2S2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone
PubChem CID102137065
Molecular FormulaC17H12Br2O2S2
Molecular Weight472.22 g/mol
Exact Mass469.86
IUPAC Name2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone
SMILESCc1c(C(=O)CBr)sc2sc(C(=O)CBr)c(-c3ccccc3)c12
InChIInChI=1S/C17H12Br2O2S2/c1-9-13-14(10-5-3-2-4-6-10)16(12(21)8-19)23-17(13)22-15(9)11(20)7-18/h2-6H,7-8H2,1H3
InChIKeyNSEPSUFSLUXGAP-UHFFFAOYSA-N
XLogP6.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.22
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-benzoyl-3,4-dimethylthieno[2,3-b]thiophen-2-yl)-phenylmethanone
CID 15414607
2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone
CID 139236149
1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone
CID 118724503
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
ethane;1,2,3,4,5-pentamethyl-6-phenylbenzene
CID 91414507
N-ethyl-4,6-dimethyl-3-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 121479838
2-bromo-1-(3-bromo-5-methylthiophen-2-yl)ethanone
CID 65279850
carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
acetic acid;1,1'-biphenyl;ethane
CID 91464981
2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
CID 150971689
2,4,6-trimethyl-3,5-diphenylbenzohydrazide
CID 150299746

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone (CID 102137065) is 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone is Cc1c(C(=O)CBr)sc2sc(C(=O)CBr)c(-c3ccccc3)c12.
What is the InChIKey of 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone?
The InChIKey is NSEPSUFSLUXGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O2S2/c1-9-13-14(10-5-3-2-4-6-10)16(12(21)8-19)23-17(13)22-15(9)11(20)7-18/h2-6H,7-8H2,1H3.
What are the key properties of 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone?
2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone has a molecular weight of 472.22 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(2-bromoacetyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethanone is sourced from PubChem (CID 102137065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).