ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate

C18H21FO2S — CID 71177886

IUPACethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)c1sc2cc(F)ccc2c1C
InChIInChI=1S/C18H21FO2S/c1-4-6-7-13(10-17(20)21-5-2)18-12(3)15-9-8-14(19)11-16(15)22-18/h8-11H,4-7H2,1-3H3/b13-10+
InChIKeyNKJHLUPWGTUCJT-JLHYYAGUSA-N
MW320.43 g/mol
LogP5.49
Rot. Bonds6

About ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate

ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate (PubChem CID 71177886) has the molecular formula C18H21FO2S and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate
PubChem CID71177886
Molecular FormulaC18H21FO2S
Molecular Weight320.43 g/mol
Exact Mass320.12
IUPAC Nameethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)c1sc2cc(F)ccc2c1C
InChIInChI=1S/C18H21FO2S/c1-4-6-7-13(10-17(20)21-5-2)18-12(3)15-9-8-14(19)11-16(15)22-18/h8-11H,4-7H2,1-3H3/b13-10+
InChIKeyNKJHLUPWGTUCJT-JLHYYAGUSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate?
The IUPAC name of ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate (CID 71177886) is ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate is CCCC/C(=C\C(=O)OCC)c1sc2cc(F)ccc2c1C.
What is the InChIKey of ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate?
The InChIKey is NKJHLUPWGTUCJT-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H21FO2S/c1-4-6-7-13(10-17(20)21-5-2)18-12(3)15-9-8-14(19)11-16(15)22-18/h8-11H,4-7H2,1-3H3/b13-10+.
What are the key properties of ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate?
ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate is sourced from PubChem (CID 71177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).