ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate

C20H21F3O3S2 — CID 123439047

IUPACethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate
SMILESC=C(SC(COc1ccc2c(CC(=O)OCC)csc2c1)=C(C)C)C(F)(F)F
InChIInChI=1S/C20H21F3O3S2/c1-5-25-19(24)8-14-11-27-17-9-15(6-7-16(14)17)26-10-18(12(2)3)28-13(4)20(21,22)23/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeySDDCNFQYJMSSSP-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.49
Rot. Bonds8

About ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate

ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 123439047) has the molecular formula C20H21F3O3S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate
PubChem CID123439047
Molecular FormulaC20H21F3O3S2
Molecular Weight430.51 g/mol
Exact Mass430.09
IUPAC Nameethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate
SMILESC=C(SC(COc1ccc2c(CC(=O)OCC)csc2c1)=C(C)C)C(F)(F)F
InChIInChI=1S/C20H21F3O3S2/c1-5-25-19(24)8-14-11-27-17-9-15(6-7-16(14)17)26-10-18(12(2)3)28-13(4)20(21,22)23/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeySDDCNFQYJMSSSP-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
CID 159554035
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
CID 131734527
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate
CID 135380465
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
ethyl 5-(3-acetylphenoxy)-4-oxopentanoate
CID 103484965
2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
CID 123759274
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
CID 18620082
ethyl 5-(4-acetyl-3-fluorophenoxy)-4-oxopentanoate
CID 103520063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate (CID 123439047) is ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate is C=C(SC(COc1ccc2c(CC(=O)OCC)csc2c1)=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is SDDCNFQYJMSSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S2/c1-5-25-19(24)8-14-11-27-17-9-15(6-7-16(14)17)26-10-18(12(2)3)28-13(4)20(21,22)23/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 430.51 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 123439047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).