phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

C16H11ClO3S — CID 19225760

IUPACphenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C16H11ClO3S/c1-19-11-7-8-13-12(9-11)14(17)15(21-13)16(18)20-10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyOZEQAXOJINHXTC-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.78
Rot. Bonds3

About phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225760) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID19225760
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Namephenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C16H11ClO3S/c1-19-11-7-8-13-12(9-11)14(17)15(21-13)16(18)20-10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyOZEQAXOJINHXTC-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.78
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
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225786
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
CID 70383838
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881

Frequently Asked Questions

What is the IUPAC name of phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225760) is phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2sc(C(=O)Oc3ccccc3)c(Cl)c2c1.
What is the InChIKey of phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is OZEQAXOJINHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c1-19-11-7-8-13-12(9-11)14(17)15(21-13)16(18)20-10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 318.78 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).