ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate

C24H19FO3S — CID 156602587

IUPACethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1F
InChIInChI=1S/C24H19FO3S/c1-3-28-24(26)16-13-12-15(14-19(16)25)22-18-9-5-7-11-21(18)29-23(22)17-8-4-6-10-20(17)27-2/h4-14H,3H2,1-2H3
InChIKeyMHSUMWFFDGAEMK-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.56
Rot. Bonds5

About ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate

ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate (PubChem CID 156602587) has the molecular formula C24H19FO3S and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
PubChem CID156602587
Molecular FormulaC24H19FO3S
Molecular Weight406.48 g/mol
Exact Mass406.10
IUPAC Nameethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1F
InChIInChI=1S/C24H19FO3S/c1-3-28-24(26)16-13-12-15(14-19(16)25)22-18-9-5-7-11-21(18)29-23(22)17-8-4-6-10-20(17)27-2/h4-14H,3H2,1-2H3
InChIKeyMHSUMWFFDGAEMK-UHFFFAOYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
(E)-3-(1-benzothiophen-3-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
CID 118732205
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
2-(4-Methoxyphenyl)-3-(4-methoxybenzoyl)benzothiophene
CID 10667130
8-Benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one
CID 44554222
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
2-Ethyl-3-(4-methoxybenzoyl)benzo[b]-thiophene
CID 129781980
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
(E)-3-(1-benzothiophen-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 118732209
Ethyl 3-((2-methoxybenzoyl)oxy)benzo[b]thiophene-2-carboxylate
CID 1287210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate (CID 156602587) is ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate?
The InChIKey is MHSUMWFFDGAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO3S/c1-3-28-24(26)16-13-12-15(14-19(16)25)22-18-9-5-7-11-21(18)29-23(22)17-8-4-6-10-20(17)27-2/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate?
ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate is sourced from PubChem (CID 156602587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).