ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate

C21H19FO4S2 — CID 7716076

IUPACethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H19FO4S2/c1-2-24-21(23)20-14(19-15(22)5-3-6-18(19)28-20)12-27-13-7-8-16-17(11-13)26-10-4-9-25-16/h3,5-8,11H,2,4,9-10,12H2,1H3
InChIKeyCHUQCHGQWSSUGP-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.67
Rot. Bonds5

About ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 7716076) has the molecular formula C21H19FO4S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID7716076
Molecular FormulaC21H19FO4S2
Molecular Weight418.51 g/mol
Exact Mass418.07
IUPAC Nameethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H19FO4S2/c1-2-24-21(23)20-14(19-15(22)5-3-6-18(19)28-20)12-27-13-7-8-16-17(11-13)26-10-4-9-25-16/h3,5-8,11H,2,4,9-10,12H2,1H3
InChIKeyCHUQCHGQWSSUGP-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7976629
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 135928346
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946298
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 27791026
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
CID 17396022
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate (CID 7716076) is ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is CHUQCHGQWSSUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S2/c1-2-24-21(23)20-14(19-15(22)5-3-6-18(19)28-20)12-27-13-7-8-16-17(11-13)26-10-4-9-25-16/h3,5-8,11H,2,4,9-10,12H2,1H3.
What are the key properties of ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7716076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).