phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate

C22H16O4S — CID 70383838

IUPACphenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(Oc2c(C(=O)Oc3ccccc3)sc3ccccc23)c1
InChIInChI=1S/C22H16O4S/c1-24-16-10-7-11-17(14-16)25-20-18-12-5-6-13-19(18)27-21(20)22(23)26-15-8-3-2-4-9-15/h2-14H,1H3
InChIKeyOLWHHNTXEHQLEV-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.92
Rot. Bonds5

About phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate

phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate (PubChem CID 70383838) has the molecular formula C22H16O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
PubChem CID70383838
Molecular FormulaC22H16O4S
Molecular Weight376.43 g/mol
Exact Mass376.08
IUPAC Namephenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(Oc2c(C(=O)Oc3ccccc3)sc3ccccc23)c1
InChIInChI=1S/C22H16O4S/c1-24-16-10-7-11-17(14-16)25-20-18-12-5-6-13-19(18)27-21(20)22(23)26-15-8-3-2-4-9-15/h2-14H,1H3
InChIKeyOLWHHNTXEHQLEV-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
phenyl 3-methoxy-5-phenylthiophene-2-carboxylate
CID 139631603
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
CID 29441342
5-methoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673576
(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
CID 71586470
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate (CID 70383838) is phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate is COc1cccc(Oc2c(C(=O)Oc3ccccc3)sc3ccccc23)c1.
What is the InChIKey of phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is OLWHHNTXEHQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4S/c1-24-16-10-7-11-17(14-16)25-20-18-12-5-6-13-19(18)27-21(20)22(23)26-15-8-3-2-4-9-15/h2-14H,1H3.
What are the key properties of phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate?
phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 70383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).