3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene

C14H14BrClO2S — CID 65278453

IUPAC3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(OC)c(C(Cl)c2sc(C)cc2Br)c1
InChIInChI=1S/C14H14BrClO2S/c1-8-6-11(15)14(19-8)13(16)10-7-9(17-2)4-5-12(10)18-3/h4-7,13H,1-3H3
InChIKeyDGNKYOXBRYKPEA-UHFFFAOYSA-N
MW361.69 g/mol
LogP5.16
Rot. Bonds4

About 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene

3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene (PubChem CID 65278453) has the molecular formula C14H14BrClO2S and a molecular weight of 361.69 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene
PubChem CID65278453
Molecular FormulaC14H14BrClO2S
Molecular Weight361.69 g/mol
Exact Mass359.96
IUPAC Name3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(OC)c(C(Cl)c2sc(C)cc2Br)c1
InChIInChI=1S/C14H14BrClO2S/c1-8-6-11(15)14(19-8)13(16)10-7-9(17-2)4-5-12(10)18-3/h4-7,13H,1-3H3
InChIKeyDGNKYOXBRYKPEA-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.69
LogP ≤ 55.16
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

3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
(3-bromo-5-methylthiophen-2-yl)-(2,4-dimethoxyphenyl)methanamine
CID 65279816
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
2-[chloro-(2,5-dimethoxyphenyl)methyl]-1,3,5-trimethylbenzene
CID 63429668
2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
(3-bromo-5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methanamine
CID 65279071
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanol
CID 164893079
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 116629168
2-[chloro-(4-iodophenyl)methyl]-1,4-dimethoxybenzene
CID 63429406

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene (CID 65278453) is 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene is COc1ccc(OC)c(C(Cl)c2sc(C)cc2Br)c1.
What is the InChIKey of 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is DGNKYOXBRYKPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO2S/c1-8-6-11(15)14(19-8)13(16)10-7-9(17-2)4-5-12(10)18-3/h4-7,13H,1-3H3.
What are the key properties of 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 361.69 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 65278453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).