ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate

C22H19FO5S — CID 7700491

IUPACethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C22H19FO5S/c1-3-27-22(25)21-16(20-17(23)8-5-9-18(20)29-21)13-28-19(24)11-10-14-6-4-7-15(12-14)26-2/h4-12H,3,13H2,1-2H3/b11-10+
InChIKeyZGJRJFVMEYXKOK-ZHACJKMWSA-N
MW414.45 g/mol
LogP4.98
Rot. Bonds7

About ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate (PubChem CID 7700491) has the molecular formula C22H19FO5S and a molecular weight of 414.45 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
PubChem CID7700491
Molecular FormulaC22H19FO5S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Nameethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C22H19FO5S/c1-3-27-22(25)21-16(20-17(23)8-5-9-18(20)29-21)13-28-19(24)11-10-14-6-4-7-15(12-14)26-2/h4-12H,3,13H2,1-2H3/b11-10+
InChIKeyZGJRJFVMEYXKOK-ZHACJKMWSA-N
XLogP4.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7793771
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate (CID 7700491) is ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZGJRJFVMEYXKOK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19FO5S/c1-3-27-22(25)21-16(20-17(23)8-5-9-18(20)29-21)13-28-19(24)11-10-14-6-4-7-15(12-14)26-2/h4-12H,3,13H2,1-2H3/b11-10+.
What are the key properties of ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7700491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).