2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene

C15H17BrO3S — CID 63017617

IUPAC2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
SMILESCOc1cc(OC)c(C(Br)Cc2cccs2)cc1OC
InChIInChI=1S/C15H17BrO3S/c1-17-13-9-15(19-3)14(18-2)8-11(13)12(16)7-10-5-4-6-20-10/h4-6,8-9,12H,7H2,1-3H3
InChIKeyYVTSHFMKDBSHRS-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene

2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene (PubChem CID 63017617) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
PubChem CID63017617
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
SMILESCOc1cc(OC)c(C(Br)Cc2cccs2)cc1OC
InChIInChI=1S/C15H17BrO3S/c1-17-13-9-15(19-3)14(18-2)8-11(13)12(16)7-10-5-4-6-20-10/h4-6,8-9,12H,7H2,1-3H3
InChIKeyYVTSHFMKDBSHRS-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

2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149924
1-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 65146026
2-[2-bromo-2-(3-fluoro-4-methoxyphenyl)ethyl]thiophene
CID 63018350
2-[2-bromo-2-(2,4-dimethylphenyl)ethyl]thiophene
CID 63542068
4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
CID 66454195
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
2-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149169
1-(3,4-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 55136258
2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene
CID 107099936
1-(2-bromo-5-methoxyphenyl)-2-thiophen-2-ylethanamine
CID 61077956
1-(3,4-dimethoxyphenyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 62600246
1-(5-fluoro-2-methoxyphenyl)-2-thiophen-2-ylethanamine
CID 82769620

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene (CID 63017617) is 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene is COc1cc(OC)c(C(Br)Cc2cccs2)cc1OC.
What is the InChIKey of 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene?
The InChIKey is YVTSHFMKDBSHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-17-13-9-15(19-3)14(18-2)8-11(13)12(16)7-10-5-4-6-20-10/h4-6,8-9,12H,7H2,1-3H3.
What are the key properties of 2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene?
2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene 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-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 63017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).