2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

C14H13Br3O2S — CID 80534250

IUPAC2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(CC(Br)c2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-18-11-4-3-8(6-12(11)19-2)5-9(15)13-7-10(16)14(17)20-13/h3-4,6-7,9H,5H2,1-2H3
InChIKeyKSDXTOKGLARZHW-UHFFFAOYSA-N
MW485.04 g/mol
LogP5.97
Rot. Bonds5

About 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (PubChem CID 80534250) has the molecular formula C14H13Br3O2S and a molecular weight of 485.04 g/mol. Its IUPAC name is 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
PubChem CID80534250
Molecular FormulaC14H13Br3O2S
Molecular Weight485.04 g/mol
Exact Mass481.82
IUPAC Name2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(CC(Br)c2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-18-11-4-3-8(6-12(11)19-2)5-9(15)13-7-10(16)14(17)20-13/h3-4,6-7,9H,5H2,1-2H3
InChIKeyKSDXTOKGLARZHW-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 55.97
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

2,3-dibromo-5-[1-bromo-2-(4-bromophenyl)ethyl]thiophene
CID 80534268
2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 115817818
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-4-methoxythiophene
CID 81129544
2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
CID 80534563
4-[2-bromo-2-(4,5-dibromothiophen-2-yl)ethyl]pyridine
CID 80538074
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 63544125
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (CID 80534250) is 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is COc1ccc(CC(Br)c2cc(Br)c(Br)s2)cc1OC.
What is the InChIKey of 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The InChIKey is KSDXTOKGLARZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3O2S/c1-18-11-4-3-8(6-12(11)19-2)5-9(15)13-7-10(16)14(17)20-13/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene has a molecular weight of 485.04 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 80534250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).