ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate

C24H16ClF3O2S — CID 67184707

IUPACethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H16ClF3O2S/c1-2-30-24(29)14-3-5-21(27)19(10-14)18-4-6-22(28)20-12-17(31-23(18)20)9-13-7-15(25)11-16(26)8-13/h3-8,10-12H,2,9H2,1H3
InChIKeyZBYZYHFRFABYQD-UHFFFAOYSA-N
MW460.90 g/mol
LogP7.41
Rot. Bonds5

About ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate

ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate (PubChem CID 67184707) has the molecular formula C24H16ClF3O2S and a molecular weight of 460.90 g/mol. Its IUPAC name is ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate
PubChem CID67184707
Molecular FormulaC24H16ClF3O2S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC Nameethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H16ClF3O2S/c1-2-30-24(29)14-3-5-21(27)19(10-14)18-4-6-22(28)20-12-17(31-23(18)20)9-13-7-15(25)11-16(26)8-13/h3-8,10-12H,2,9H2,1H3
InChIKeyZBYZYHFRFABYQD-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
CID 59193861
ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
CID 87301781
(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
CID 162065630
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate?
The IUPAC name of ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate (CID 67184707) is ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate?
The canonical SMILES for ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate?
The InChIKey is ZBYZYHFRFABYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3O2S/c1-2-30-24(29)14-3-5-21(27)19(10-14)18-4-6-22(28)20-12-17(31-23(18)20)9-13-7-15(25)11-16(26)8-13/h3-8,10-12H,2,9H2,1H3.
What are the key properties of ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate?
ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate has a molecular weight of 460.90 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate is sourced from PubChem (CID 67184707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).