ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate

C27H32F3NO5S3 — CID 58713127

IUPACethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
SMILESCCCN(C[C@@H](C)Sc1ccc(OCC(=O)OCC)c(C)c1)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C27H32F3NO5S3/c1-6-12-31(15-18(4)37-21-9-10-23(17(3)13-21)36-16-25(32)35-7-2)39(33,34)26-19(5)22-14-20(27(28,29)30)8-11-24(22)38-26/h8-11,13-14,18H,6-7,12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyZJGANKCMZYXEJS-GOSISDBHSA-N
MW603.75 g/mol
LogP7.06
Rot. Bonds12

About ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate (PubChem CID 58713127) has the molecular formula C27H32F3NO5S3 and a molecular weight of 603.75 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
PubChem CID58713127
Molecular FormulaC27H32F3NO5S3
Molecular Weight603.75 g/mol
Exact Mass603.14
IUPAC Nameethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
SMILESCCCN(C[C@@H](C)Sc1ccc(OCC(=O)OCC)c(C)c1)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C27H32F3NO5S3/c1-6-12-31(15-18(4)37-21-9-10-23(17(3)13-21)36-16-25(32)35-7-2)39(33,34)26-19(5)22-14-20(27(28,29)30)8-11-24(22)38-26/h8-11,13-14,18H,6-7,12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyZJGANKCMZYXEJS-GOSISDBHSA-N
XLogP7.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713403
2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 158635884
2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 89104383
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68743025
ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate
CID 58918003
ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
CID 143088429
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58712950
ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate
CID 86652871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate (CID 58713127) is ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate is CCCN(C[C@@H](C)Sc1ccc(OCC(=O)OCC)c(C)c1)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate?
The InChIKey is ZJGANKCMZYXEJS-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32F3NO5S3/c1-6-12-31(15-18(4)37-21-9-10-23(17(3)13-21)36-16-25(32)35-7-2)39(33,34)26-19(5)22-14-20(27(28,29)30)8-11-24(22)38-26/h8-11,13-14,18H,6-7,12,15-16H2,1-5H3/t18-/m1/s1.
What are the key properties of ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate has a molecular weight of 603.75 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate is sourced from PubChem (CID 58713127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).