2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene

C12H7Br3Cl2OS — CID 80538927

IUPAC2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br3Cl2OS/c1-18-11-6(2-5(16)3-7(11)13)10(17)9-4-8(14)12(15)19-9/h2-4,10H,1H3
InChIKeyRBJYJTFDONNWFD-UHFFFAOYSA-N
MW509.87 g/mol
LogP7.03
Rot. Bonds3

About 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene

2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene (PubChem CID 80538927) has the molecular formula C12H7Br3Cl2OS and a molecular weight of 509.87 g/mol. Its IUPAC name is 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
PubChem CID80538927
Molecular FormulaC12H7Br3Cl2OS
Molecular Weight509.87 g/mol
Exact Mass505.71
IUPAC Name2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br3Cl2OS/c1-18-11-6(2-5(16)3-7(11)13)10(17)9-4-8(14)12(15)19-9/h2-4,10H,1H3
InChIKeyRBJYJTFDONNWFD-UHFFFAOYSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene (CID 80538927) is 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene is COc1c(Br)cc(Cl)cc1C(Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene?
The InChIKey is RBJYJTFDONNWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3Cl2OS/c1-18-11-6(2-5(16)3-7(11)13)10(17)9-4-8(14)12(15)19-9/h2-4,10H,1H3.
What are the key properties of 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene?
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene has a molecular weight of 509.87 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 80538927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).