(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate

C18H14O5S — CID 27845824

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cc3ccccc3s2)c(OC)c1
InChIInChI=1S/C18H14O5S/c1-21-14-9-12(17(19)22-2)7-8-13(14)23-18(20)16-10-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3
InChIKeyWFQHCOYMZOSHNG-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.92
Rot. Bonds4

About (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate (PubChem CID 27845824) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
PubChem CID27845824
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cc3ccccc3s2)c(OC)c1
InChIInChI=1S/C18H14O5S/c1-21-14-9-12(17(19)22-2)7-8-13(14)23-18(20)16-10-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3
InChIKeyWFQHCOYMZOSHNG-UHFFFAOYSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate (CID 27845824) is (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate is COC(=O)c1ccc(OC(=O)c2cc3ccccc3s2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is WFQHCOYMZOSHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-21-14-9-12(17(19)22-2)7-8-13(14)23-18(20)16-10-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27845824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).