[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate

C17H13BrO3S — CID 21186565

IUPAC[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate
SMILESCOc1ccc2c(Br)c(-c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C17H13BrO3S/c1-10(19)21-12-5-3-11(4-6-12)17-16(18)14-8-7-13(20-2)9-15(14)22-17/h3-9H,1-2H3
InChIKeyPWKVAWFSSMIFIF-UHFFFAOYSA-N
MW377.26 g/mol
LogP5.26
Rot. Bonds3

About [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate

[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate (PubChem CID 21186565) has the molecular formula C17H13BrO3S and a molecular weight of 377.26 g/mol. Its IUPAC name is [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate
PubChem CID21186565
Molecular FormulaC17H13BrO3S
Molecular Weight377.26 g/mol
Exact Mass375.98
IUPAC Name[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate
SMILESCOc1ccc2c(Br)c(-c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C17H13BrO3S/c1-10(19)21-12-5-3-11(4-6-12)17-16(18)14-8-7-13(20-2)9-15(14)22-17/h3-9H,1-2H3
InChIKeyPWKVAWFSSMIFIF-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.26
LogP ≤ 55.26
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-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate?
The IUPAC name of [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate (CID 21186565) is [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate?
The canonical SMILES for [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate is COc1ccc2c(Br)c(-c3ccc(OC(C)=O)cc3)sc2c1.
What is the InChIKey of [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate?
The InChIKey is PWKVAWFSSMIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3S/c1-10(19)21-12-5-3-11(4-6-12)17-16(18)14-8-7-13(20-2)9-15(14)22-17/h3-9H,1-2H3.
What are the key properties of [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate?
[4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate has a molecular weight of 377.26 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-6-methoxy-1-benzothiophen-2-yl)phenyl] acetate is sourced from PubChem (CID 21186565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).