ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate

C24H25F3O3S2 — CID 71177866

IUPACethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C=C/C2Sc3ccc(C(F)(F)F)cc3C2C)cc1C
InChIInChI=1S/C24H25F3O3S2/c1-4-29-23(28)14-30-20-9-8-18(12-15(20)2)31-11-5-6-21-16(3)19-13-17(24(25,26)27)7-10-22(19)32-21/h5-10,12-13,16,21H,4,11,14H2,1-3H3/b6-5+
InChIKeySBBPGGXAJFYXHN-AATRIKPKSA-N
MW482.59 g/mol
LogP6.88
Rot. Bonds8

About ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate (PubChem CID 71177866) has the molecular formula C24H25F3O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate
PubChem CID71177866
Molecular FormulaC24H25F3O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C=C/C2Sc3ccc(C(F)(F)F)cc3C2C)cc1C
InChIInChI=1S/C24H25F3O3S2/c1-4-29-23(28)14-30-20-9-8-18(12-15(20)2)31-11-5-6-21-16(3)19-13-17(24(25,26)27)7-10-22(19)32-21/h5-10,12-13,16,21H,4,11,14H2,1-3H3/b6-5+
InChIKeySBBPGGXAJFYXHN-AATRIKPKSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266
2-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate (CID 71177866) is ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SC/C=C/C2Sc3ccc(C(F)(F)F)cc3C2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate?
The InChIKey is SBBPGGXAJFYXHN-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25F3O3S2/c1-4-29-23(28)14-30-20-9-8-18(12-15(20)2)31-11-5-6-21-16(3)19-13-17(24(25,26)27)7-10-22(19)32-21/h5-10,12-13,16,21H,4,11,14H2,1-3H3/b6-5+.
What are the key properties of ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate has a molecular weight of 482.59 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[(E)-3-[3-methyl-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]prop-2-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 71177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).