2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate

C18H13F3O2S — CID 2732505

IUPAC2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCc1csc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2S/c19-18(20,21)14-7-5-12(6-8-14)17(22)23-10-9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2
InChIKeyVLVFAHLWCIFDQU-UHFFFAOYSA-N
MW350.36 g/mol
LogP5.32
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate

2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate (PubChem CID 2732505) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate
PubChem CID2732505
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Name2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCc1csc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2S/c19-18(20,21)14-7-5-12(6-8-14)17(22)23-10-9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2
InChIKeyVLVFAHLWCIFDQU-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
CID 9549107
CID 9549107
Methyl 2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
CID 44142466
3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2732429
Ethyl methyl benzo[b]thiophene-2,6-dicarboxylate
CID 53233006
Methyl 2-acetylbenzo[b]thiophene-6-carboxylate
CID 53233008
ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233124
Ethyl Benzo(b)thiophene-2-carboxylate
CID 10889055
5-Trifluoromethyl-benzo[b]thiophene-2-carboxylic acid methyl ester
CID 1477956
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 1-benzothiophene-3-carboxylate
CID 12514024
2-(2-Naphthyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902704

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate (CID 2732505) is 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate is O=C(OCCc1csc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate?
The InChIKey is VLVFAHLWCIFDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c19-18(20,21)14-7-5-12(6-8-14)17(22)23-10-9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2.
What are the key properties of 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate?
2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate has a molecular weight of 350.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2732505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).