ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate

C19H21F3O2S — CID 58918021

IUPACethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate
SMILESCCCCC(=CC(=O)OCC)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C19H21F3O2S/c1-4-6-7-13(10-17(23)24-5-2)18-12(3)15-9-8-14(19(20,21)22)11-16(15)25-18/h8-11H,4-7H2,1-3H3
InChIKeyBVKLBNJAAGPCAV-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.37
Rot. Bonds6

About ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate

ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate (PubChem CID 58918021) has the molecular formula C19H21F3O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate
PubChem CID58918021
Molecular FormulaC19H21F3O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Nameethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate
SMILESCCCCC(=CC(=O)OCC)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C19H21F3O2S/c1-4-6-7-13(10-17(23)24-5-2)18-12(3)15-9-8-14(19(20,21)22)11-16(15)25-18/h8-11H,4-7H2,1-3H3
InChIKeyBVKLBNJAAGPCAV-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.37
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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Related Compounds

ethyl (E)-3-(6-fluoro-3-methyl-1-benzothiophen-2-yl)hept-2-enoate
CID 71177886
[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
CID 174628646
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
CID 102250645
1-(4-hydroxy-3-methylphenyl)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884347
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 84750982
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
CID 143088429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate?
The IUPAC name of ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate (CID 58918021) is ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate.
What is the SMILES notation for ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate?
The canonical SMILES for ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate is CCCCC(=CC(=O)OCC)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate?
The InChIKey is BVKLBNJAAGPCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2S/c1-4-6-7-13(10-17(23)24-5-2)18-12(3)15-9-8-14(19(20,21)22)11-16(15)25-18/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate?
ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate has a molecular weight of 370.44 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate is sourced from PubChem (CID 58918021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).