[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate

C18H14F2O4S — CID 69121468

IUPAC[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1cccc(F)c1F
InChIInChI=1S/C18H14F2O4S/c1-2-22-18(21)24-17-16(12-7-3-4-9-14(12)25-17)23-10-11-6-5-8-13(19)15(11)20/h3-9H,2,10H2,1H3
InChIKeySTAAHJWURBFOPV-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.29
Rot. Bonds5

About [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate

[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate (PubChem CID 69121468) has the molecular formula C18H14F2O4S and a molecular weight of 364.37 g/mol. Its IUPAC name is [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
PubChem CID69121468
Molecular FormulaC18H14F2O4S
Molecular Weight364.37 g/mol
Exact Mass364.06
IUPAC Name[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1cccc(F)c1F
InChIInChI=1S/C18H14F2O4S/c1-2-22-18(21)24-17-16(12-7-3-4-9-14(12)25-17)23-10-11-6-5-8-13(19)15(11)20/h3-9H,2,10H2,1H3
InChIKeySTAAHJWURBFOPV-UHFFFAOYSA-N
XLogP5.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The IUPAC name of [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate (CID 69121468) is [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate.
What is the SMILES notation for [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The canonical SMILES for [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1cccc(F)c1F.
What is the InChIKey of [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The InChIKey is STAAHJWURBFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4S/c1-2-22-18(21)24-17-16(12-7-3-4-9-14(12)25-17)23-10-11-6-5-8-13(19)15(11)20/h3-9H,2,10H2,1H3.
What are the key properties of [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
[3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate has a molecular weight of 364.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate is sourced from PubChem (CID 69121468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).