2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene

C15H17BrO3S — CID 81129753

IUPAC2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
SMILESCOc1ccc(CC(Br)c2sccc2OC)cc1OC
InChIInChI=1S/C15H17BrO3S/c1-17-12-5-4-10(9-14(12)19-3)8-11(16)15-13(18-2)6-7-20-15/h4-7,9,11H,8H2,1-3H3
InChIKeyKXBXSRXDWUGKPL-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.45
Rot. Bonds6

About 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene

2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene (PubChem CID 81129753) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
PubChem CID81129753
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
SMILESCOc1ccc(CC(Br)c2sccc2OC)cc1OC
InChIInChI=1S/C15H17BrO3S/c1-17-12-5-4-10(9-14(12)19-3)8-11(16)15-13(18-2)6-7-20-15/h4-7,9,11H,8H2,1-3H3
InChIKeyKXBXSRXDWUGKPL-UHFFFAOYSA-N
XLogP4.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.45
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

4-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]pyridine
CID 81140592
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-4-methoxythiophene
CID 81129544
1-(3-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 80529864
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
CID 79974959
2-(3,4-dimethylphenyl)-1-(3-methoxythiophen-2-yl)ethanol
CID 81129167
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 80534250
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390
2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
CID 81129991

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene?
The IUPAC name of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene (CID 81129753) is 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene?
The canonical SMILES for 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene is COc1ccc(CC(Br)c2sccc2OC)cc1OC.
What is the InChIKey of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene?
The InChIKey is KXBXSRXDWUGKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-17-12-5-4-10(9-14(12)19-3)8-11(16)15-13(18-2)6-7-20-15/h4-7,9,11H,8H2,1-3H3.
What are the key properties of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene?
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene has a molecular weight of 357.27 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene is sourced from PubChem (CID 81129753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).