methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

C19H17FO5S — CID 22989942

IUPACmethyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2S(=O)(=O)CC1
InChIInChI=1S/C19H17FO5S/c1-24-19(21)14-8-9-26(22,23)18-7-6-17(11-15(18)10-14)25-12-13-2-4-16(20)5-3-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyLTJUCRZUGFHKNR-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.14
Rot. Bonds4

About methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (PubChem CID 22989942) has the molecular formula C19H17FO5S and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
PubChem CID22989942
Molecular FormulaC19H17FO5S
Molecular Weight376.41 g/mol
Exact Mass376.08
IUPAC Namemethyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2S(=O)(=O)CC1
InChIInChI=1S/C19H17FO5S/c1-24-19(21)14-8-9-26(22,23)18-7-6-17(11-15(18)10-14)25-12-13-2-4-16(20)5-3-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyLTJUCRZUGFHKNR-UHFFFAOYSA-N
XLogP3.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The IUPAC name of methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (CID 22989942) is methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.
What is the SMILES notation for methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The canonical SMILES for methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is COC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2S(=O)(=O)CC1.
What is the InChIKey of methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The InChIKey is LTJUCRZUGFHKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5S/c1-24-19(21)14-8-9-26(22,23)18-7-6-17(11-15(18)10-14)25-12-13-2-4-16(20)5-3-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-fluorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is sourced from PubChem (CID 22989942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).