ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate

C19H15FO5S — CID 69121413

IUPACethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H15FO5S/c1-2-23-19(22)25-18-17(14-5-3-4-6-16(14)26-18)24-11-15(21)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3
InChIKeyKTEIEBRPOGXKSC-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.84
Rot. Bonds6

About ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate

ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 69121413) has the molecular formula C19H15FO5S and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID69121413
Molecular FormulaC19H15FO5S
Molecular Weight374.39 g/mol
Exact Mass374.06
IUPAC Nameethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H15FO5S/c1-2-23-19(22)25-18-17(14-5-3-4-6-16(14)26-18)24-11-15(21)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3
InChIKeyKTEIEBRPOGXKSC-UHFFFAOYSA-N
XLogP4.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate (CID 69121413) is ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is KTEIEBRPOGXKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO5S/c1-2-23-19(22)25-18-17(14-5-3-4-6-16(14)26-18)24-11-15(21)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 374.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 69121413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).