(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C16H10Cl2O3S — CID 1013736

IUPAC(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccccc3Cl)sc2c1
InChIInChI=1S/C16H10Cl2O3S/c1-20-9-6-7-10-13(8-9)22-15(14(10)18)16(19)21-12-5-3-2-4-11(12)17/h2-8H,1H3
InChIKeyIMXBKRXSXZALNL-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.44
Rot. Bonds3

About (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 1013736) has the molecular formula C16H10Cl2O3S and a molecular weight of 353.23 g/mol. Its IUPAC name is (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID1013736
Molecular FormulaC16H10Cl2O3S
Molecular Weight353.23 g/mol
Exact Mass351.97
IUPAC Name(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccccc3Cl)sc2c1
InChIInChI=1S/C16H10Cl2O3S/c1-20-9-6-7-10-13(8-9)22-15(14(10)18)16(19)21-12-5-3-2-4-11(12)17/h2-8H,1H3
InChIKeyIMXBKRXSXZALNL-UHFFFAOYSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 1013736) is (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)Oc3ccccc3Cl)sc2c1.
What is the InChIKey of (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is IMXBKRXSXZALNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O3S/c1-20-9-6-7-10-13(8-9)22-15(14(10)18)16(19)21-12-5-3-2-4-11(12)17/h2-8H,1H3.
What are the key properties of (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
(2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 353.23 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).