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

C18H15FO4S — CID 69121848

IUPACethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(F)cc1
InChIInChI=1S/C18H15FO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyCRXOPNAMKCWCHH-UHFFFAOYSA-N
MW346.38 g/mol
LogP5.15
Rot. Bonds5

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

ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 69121848) has the molecular formula C18H15FO4S and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID69121848
Molecular FormulaC18H15FO4S
Molecular Weight346.38 g/mol
Exact Mass346.07
IUPAC Nameethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(F)cc1
InChIInChI=1S/C18H15FO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyCRXOPNAMKCWCHH-UHFFFAOYSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate (CID 69121848) is ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1ccc(F)cc1.
What is the InChIKey of ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is CRXOPNAMKCWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 346.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 69121848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).