methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate

C26H18F4O5S — CID 54139523

IUPACmethyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2F
InChIInChI=1S/C26H18F4O5S/c1-33-23(31)15-12-13-17-20(14-15)36-19-11-7-6-10-18(19)22(21(17)27)35-24(32)25(34-2,26(28,29)30)16-8-4-3-5-9-16/h3-14H,1-2H3
InChIKeyOACLLBNYIFMVAQ-UHFFFAOYSA-N
MW518.48 g/mol
LogP6.38
Rot. Bonds5

About methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate

methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate (PubChem CID 54139523) has the molecular formula C26H18F4O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate
PubChem CID54139523
Molecular FormulaC26H18F4O5S
Molecular Weight518.48 g/mol
Exact Mass518.08
IUPAC Namemethyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2F
InChIInChI=1S/C26H18F4O5S/c1-33-23(31)15-12-13-17-20(14-15)36-19-11-7-6-10-18(19)22(21(17)27)35-24(32)25(34-2,26(28,29)30)16-8-4-3-5-9-16/h3-14H,1-2H3
InChIKeyOACLLBNYIFMVAQ-UHFFFAOYSA-N
XLogP6.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate with MolForge

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Related Compounds

US9771320, Example 70
CID 118220708
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl) 2-phenylsulfanylbenzoate
CID 423683
Methyl 3-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate
CID 20536991
Methyl 3-fluoro-6-(2-methoxy-2-phenylacetyl)oxybenzo[b][1]benzothiepine-9-carboxylate
CID 20536992
Methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate
CID 20536994
Ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate
CID 58007831
4-(2-Trifluoromethyl-biphenyl-4-ylsulfanylmethyl)-benzoic acid methyl ester
CID 69135125
Methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate
CID 70548260
methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
CID 70548863
Ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate
CID 139993077
Tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 142587831

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate?
The IUPAC name of methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate (CID 54139523) is methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccccc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2F.
What is the InChIKey of methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate?
The InChIKey is OACLLBNYIFMVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O5S/c1-33-23(31)15-12-13-17-20(14-15)36-19-11-7-6-10-18(19)22(21(17)27)35-24(32)25(34-2,26(28,29)30)16-8-4-3-5-9-16/h3-14H,1-2H3.
What are the key properties of methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate?
methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate is sourced from PubChem (CID 54139523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).