2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene

C14H14Br2O3S — CID 81124391

IUPAC2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
SMILESCOc1cc(Br)c(C(Br)c2sccc2OC)cc1OC
InChIInChI=1S/C14H14Br2O3S/c1-17-10-4-5-20-14(10)13(16)8-6-11(18-2)12(19-3)7-9(8)15/h4-7,13H,1-3H3
InChIKeyHHWYKKGUBOOMRW-UHFFFAOYSA-N
MW422.14 g/mol
LogP5.02
Rot. Bonds5

About 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene

2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene (PubChem CID 81124391) has the molecular formula C14H14Br2O3S and a molecular weight of 422.14 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
PubChem CID81124391
Molecular FormulaC14H14Br2O3S
Molecular Weight422.14 g/mol
Exact Mass419.90
IUPAC Name2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
SMILESCOc1cc(Br)c(C(Br)c2sccc2OC)cc1OC
InChIInChI=1S/C14H14Br2O3S/c1-17-10-4-5-20-14(10)13(16)8-6-11(18-2)12(19-3)7-9(8)15/h4-7,13H,1-3H3
InChIKeyHHWYKKGUBOOMRW-UHFFFAOYSA-N
XLogP5.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.14
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanamine
CID 63796861
2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964668
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 83068073
2-bromo-5-[bromo-(3-methoxythiophen-2-yl)methyl]thiophene
CID 81124929
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-3-methylthiophene
CID 65433577
(2,5-dibromo-4-methylphenyl)-(3-methoxythiophen-2-yl)methanamine
CID 81473921
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-bromo-5-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]furan
CID 63440860
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
CID 63440645
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-3-methylthiophene
CID 63435889
[(3-bromothiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]hydrazine
CID 105327817

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene?
The IUPAC name of 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene (CID 81124391) is 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene.
What is the SMILES notation for 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene?
The canonical SMILES for 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene is COc1cc(Br)c(C(Br)c2sccc2OC)cc1OC.
What is the InChIKey of 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene?
The InChIKey is HHWYKKGUBOOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2O3S/c1-17-10-4-5-20-14(10)13(16)8-6-11(18-2)12(19-3)7-9(8)15/h4-7,13H,1-3H3.
What are the key properties of 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene?
2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene has a molecular weight of 422.14 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene is sourced from PubChem (CID 81124391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).