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

C17H12Cl2O3S — CID 19225783

IUPAC(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(Cl)cc3C)c(Cl)c2c1
InChIInChI=1S/C17H12Cl2O3S/c1-9-7-10(18)3-5-13(9)22-17(20)16-15(19)12-8-11(21-2)4-6-14(12)23-16/h3-8H,1-2H3
InChIKeyIKLNQHQCXTTZED-UHFFFAOYSA-N
MW367.25 g/mol
LogP5.74
Rot. Bonds3

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

(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225783) has the molecular formula C17H12Cl2O3S and a molecular weight of 367.25 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID19225783
Molecular FormulaC17H12Cl2O3S
Molecular Weight367.25 g/mol
Exact Mass365.99
IUPAC Name(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(Cl)cc3C)c(Cl)c2c1
InChIInChI=1S/C17H12Cl2O3S/c1-9-7-10(18)3-5-13(9)22-17(20)16-15(19)12-8-11(21-2)4-6-14(12)23-16/h3-8H,1-2H3
InChIKeyIKLNQHQCXTTZED-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.25
LogP ≤ 55.74
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

(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225786
3-chloro-N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225752
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225783) is (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2sc(C(=O)Oc3ccc(Cl)cc3C)c(Cl)c2c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is IKLNQHQCXTTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3S/c1-9-7-10(18)3-5-13(9)22-17(20)16-15(19)12-8-11(21-2)4-6-14(12)23-16/h3-8H,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 367.25 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).