methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate

C25H19FO5S — CID 70550095

IUPACmethyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)Cc1ccccc1OC)=C2
InChIInChI=1S/C25H19FO5S/c1-29-20-6-4-3-5-15(20)13-24(27)31-21-11-16-7-8-17(25(28)30-2)12-23(16)32-22-10-9-18(26)14-19(21)22/h3-12,14H,13H2,1-2H3
InChIKeyUIHZZAOSWHRHTI-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.37
Rot. Bonds5

About methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate

methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate (PubChem CID 70550095) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
PubChem CID70550095
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Namemethyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)Cc1ccccc1OC)=C2
InChIInChI=1S/C25H19FO5S/c1-29-20-6-4-3-5-15(20)13-24(27)31-21-11-16-7-8-17(25(28)30-2)12-23(16)32-22-10-9-18(26)14-19(21)22/h3-12,14H,13H2,1-2H3
InChIKeyUIHZZAOSWHRHTI-UHFFFAOYSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The IUPAC name of methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate (CID 70550095) is methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)Cc1ccccc1OC)=C2.
What is the InChIKey of methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The InChIKey is UIHZZAOSWHRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-29-20-6-4-3-5-15(20)13-24(27)31-21-11-16-7-8-17(25(28)30-2)12-23(16)32-22-10-9-18(26)14-19(21)22/h3-12,14H,13H2,1-2H3.
What are the key properties of methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate is sourced from PubChem (CID 70550095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).