2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene

C12H9BrCl2OS — CID 63427355

IUPAC2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
SMILESCOc1ccc(C(Cl)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C12H9BrCl2OS/c1-16-9-3-2-7(6-8(9)13)12(15)10-4-5-11(14)17-10/h2-6,12H,1H3
InChIKeyUOXHIFYBYJJRQO-UHFFFAOYSA-N
MW352.08 g/mol
LogP5.50
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene

2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene (PubChem CID 63427355) has the molecular formula C12H9BrCl2OS and a molecular weight of 352.08 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
PubChem CID63427355
Molecular FormulaC12H9BrCl2OS
Molecular Weight352.08 g/mol
Exact Mass349.89
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
SMILESCOc1ccc(C(Cl)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C12H9BrCl2OS/c1-16-9-3-2-7(6-8(9)13)12(15)10-4-5-11(14)17-10/h2-6,12H,1H3
InChIKeyUOXHIFYBYJJRQO-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.08
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene 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-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
1-(3-bromo-4-methoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 61034062
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
2-chloro-5-[chloro-(3,5-dimethoxyphenyl)methyl]thiophene
CID 61086226
2-bromo-5-[[3-bromo-4-(2-methoxyethoxy)phenyl]-chloromethyl]thiophene
CID 104662253
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
CID 63427689
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 55627830
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene (CID 63427355) is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene is COc1ccc(C(Cl)c2ccc(Cl)s2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene?
The InChIKey is UOXHIFYBYJJRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2OS/c1-16-9-3-2-7(6-8(9)13)12(15)10-4-5-11(14)17-10/h2-6,12H,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene?
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene has a molecular weight of 352.08 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene is sourced from PubChem (CID 63427355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).