7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran

C13H8BrCl2IOS — CID 114279880

IUPAC7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
SMILESClc1cc(C(Br)c2cc(I)cc3c2OCC3)c(Cl)s1
InChIInChI=1S/C13H8BrCl2IOS/c14-11(9-5-10(15)19-13(9)16)8-4-7(17)3-6-1-2-18-12(6)8/h3-5,11H,1-2H2
InChIKeyBJNQKRXPFQQDTL-UHFFFAOYSA-N
MW489.99 g/mol
LogP6.08
Rot. Bonds2

About 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran

7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran (PubChem CID 114279880) has the molecular formula C13H8BrCl2IOS and a molecular weight of 489.99 g/mol. Its IUPAC name is 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
PubChem CID114279880
Molecular FormulaC13H8BrCl2IOS
Molecular Weight489.99 g/mol
Exact Mass487.79
IUPAC Name7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
SMILESClc1cc(C(Br)c2cc(I)cc3c2OCC3)c(Cl)s1
InChIInChI=1S/C13H8BrCl2IOS/c14-11(9-5-10(15)19-13(9)16)8-4-7(17)3-6-1-2-18-12(6)8/h3-5,11H,1-2H2
InChIKeyBJNQKRXPFQQDTL-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran 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

7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279867
7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran
CID 114279864
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958
(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 114279846
7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544052
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709
7-[bromo(thiophen-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544018
7-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543989
(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-chromen-8-yl)methanamine
CID 107969236
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63444856

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran (CID 114279880) is 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran is Clc1cc(C(Br)c2cc(I)cc3c2OCC3)c(Cl)s1.
What is the InChIKey of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The InChIKey is BJNQKRXPFQQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2IOS/c14-11(9-5-10(15)19-13(9)16)8-4-7(17)3-6-1-2-18-12(6)8/h3-5,11H,1-2H2.
What are the key properties of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran has a molecular weight of 489.99 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114279880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).