(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

C22H14BrClO3S — CID 19225786

IUPAC(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(-c4ccccc4)cc3Br)c(Cl)c2c1
InChIInChI=1S/C22H14BrClO3S/c1-26-15-8-10-19-16(12-15)20(24)21(28-19)22(25)27-18-9-7-14(11-17(18)23)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyMYQFNAIFQLYFQE-UHFFFAOYSA-N
MW473.78 g/mol
LogP7.21
Rot. Bonds4

About (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225786) has the molecular formula C22H14BrClO3S and a molecular weight of 473.78 g/mol. Its IUPAC name is (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID19225786
Molecular FormulaC22H14BrClO3S
Molecular Weight473.78 g/mol
Exact Mass471.95
IUPAC Name(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(-c4ccccc4)cc3Br)c(Cl)c2c1
InChIInChI=1S/C22H14BrClO3S/c1-26-15-8-10-19-16(12-15)20(24)21(28-19)22(25)27-18-9-7-14(11-17(18)23)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyMYQFNAIFQLYFQE-UHFFFAOYSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
(2-bromo-4-phenylphenyl) 2-methylbenzoate
CID 4960503
1-(2-bromo-4-methoxyphenyl)ethanone;1-(2-bromo-4-phenylphenyl)ethanone
CID 70275745
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225786) is (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2sc(C(=O)Oc3ccc(-c4ccccc4)cc3Br)c(Cl)c2c1.
What is the InChIKey of (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is MYQFNAIFQLYFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClO3S/c1-26-15-8-10-19-16(12-15)20(24)21(28-19)22(25)27-18-9-7-14(11-17(18)23)13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 473.78 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).