(4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C16H11ClO3S — CID 833507

IUPAC(4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H11ClO3S/c1-19-10-6-8-11(9-7-10)20-16(18)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyDPVQWHFSTWXDIJ-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.78
Rot. Bonds3

About (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 833507) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID833507
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name(4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H11ClO3S/c1-19-10-6-8-11(9-7-10)20-16(18)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyDPVQWHFSTWXDIJ-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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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 833507) is (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate is COc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is DPVQWHFSTWXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c1-19-10-6-8-11(9-7-10)20-16(18)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(4-methoxyphenyl) 3-chloro-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 (4-methoxyphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 833507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).