[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

C23H17ClO3S — CID 19225791

IUPAC[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)c(Cl)c2c1
InChIInChI=1S/C23H17ClO3S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)27-23(25)22-21(24)19-13-18(26-2)11-12-20(19)28-22/h3-13H,1-2H3
InChIKeyKZRVTKWFYILEND-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.76
Rot. Bonds4

About [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225791) has the molecular formula C23H17ClO3S and a molecular weight of 408.91 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID19225791
Molecular FormulaC23H17ClO3S
Molecular Weight408.91 g/mol
Exact Mass408.06
IUPAC Name[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2sc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)c(Cl)c2c1
InChIInChI=1S/C23H17ClO3S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)27-23(25)22-21(24)19-13-18(26-2)11-12-20(19)28-22/h3-13H,1-2H3
InChIKeyKZRVTKWFYILEND-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-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

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225791) is [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2sc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is KZRVTKWFYILEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO3S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)27-23(25)22-21(24)19-13-18(26-2)11-12-20(19)28-22/h3-13H,1-2H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).