[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H24F6O6S — CID 139190999

IUPAC[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CCc2sccc2[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H24F6O6S/c1-37-25(27(29,30)31,17-9-5-3-6-10-17)23(35)39-20-13-14-21-19(15-16-41-21)22(20)40-24(36)26(38-2,28(32,33)34)18-11-7-4-8-12-18/h3-12,15-16,20,22H,13-14H2,1-2H3/t20-,22+,25+,26+/m0/s1
InChIKeyYRQRQESGZOUPAE-STVNMGNLSA-N
MW602.55 g/mol
LogP6.40
Rot. Bonds8

About [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139190999) has the molecular formula C28H24F6O6S and a molecular weight of 602.55 g/mol. Its IUPAC name is [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139190999
Molecular FormulaC28H24F6O6S
Molecular Weight602.55 g/mol
Exact Mass602.12
IUPAC Name[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CCc2sccc2[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H24F6O6S/c1-37-25(27(29,30)31,17-9-5-3-6-10-17)23(35)39-20-13-14-21-19(15-16-41-21)22(20)40-24(36)26(38-2,28(32,33)34)18-11-7-4-8-12-18/h3-12,15-16,20,22H,13-14H2,1-2H3/t20-,22+,25+,26+/m0/s1
InChIKeyYRQRQESGZOUPAE-STVNMGNLSA-N
XLogP6.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate
CID 147421448
[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049082
[(1R,2R)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049083
[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23242177
[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23242178
Potassium 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate
CID 66562491
Thiophen-2-ylmethyl 2-methoxy-2,2-diphenylacetate
CID 68112934
2-[1-(1-Benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid
CID 69196417
Methyl 2-(1-benzothiophen-3-yl)-2-(tert-butoxy)acetate
CID 70813710
Ethyl 2-(tert-butoxy)-2-(2-phenyl-1-benzothiophen-3-yl)acetate
CID 70813740
Ethyl 2-(tert-butoxy)-2-(3-phenyl-1-benzothiophen-2-yl)acetate
CID 70813797

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139190999) is [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CCc2sccc2[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YRQRQESGZOUPAE-STVNMGNLSA-N. The full InChI is InChI=1S/C28H24F6O6S/c1-37-25(27(29,30)31,17-9-5-3-6-10-17)23(35)39-20-13-14-21-19(15-16-41-21)22(20)40-24(36)26(38-2,28(32,33)34)18-11-7-4-8-12-18/h3-12,15-16,20,22H,13-14H2,1-2H3/t20-,22+,25+,26+/m0/s1.
What are the key properties of [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 602.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139190999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).