methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate

C25H19FO5S — CID 20536992

IUPACmethyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C=C2OC(=O)C(OC)c1ccccc1
InChIInChI=1S/C25H19FO5S/c1-29-23(15-6-4-3-5-7-15)25(28)31-20-13-17-12-18(26)9-11-21(17)32-22-14-16(24(27)30-2)8-10-19(20)22/h3-14,23H,1-2H3
InChIKeyKAPYEBOTNDIEII-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.51
Rot. Bonds5

About methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate

methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate (PubChem CID 20536992) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate
PubChem CID20536992
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Namemethyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C=C2OC(=O)C(OC)c1ccccc1
InChIInChI=1S/C25H19FO5S/c1-29-23(15-6-4-3-5-7-15)25(28)31-20-13-17-12-18(26)9-11-21(17)32-22-14-16(24(27)30-2)8-10-19(20)22/h3-14,23H,1-2H3
InChIKeyKAPYEBOTNDIEII-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
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-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The IUPAC name of methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate (CID 20536992) is methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate.
What is the SMILES notation for methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The canonical SMILES for methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C=C2OC(=O)C(OC)c1ccccc1.
What is the InChIKey of methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The InChIKey is KAPYEBOTNDIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-29-23(15-6-4-3-5-7-15)25(28)31-20-13-17-12-18(26)9-11-21(17)32-22-14-16(24(27)30-2)8-10-19(20)22/h3-14,23H,1-2H3.
What are the key properties of methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate is sourced from PubChem (CID 20536992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).