diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate

C25H25FO6S2 — CID 44634103

IUPACdiethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C2=C(S[C@H](c3ccccc3)C2)[C@@H](c2ccc(F)cc2)[C@H](C(=O)OCC)S1(=O)=O
InChIInChI=1S/C25H25FO6S2/c1-3-31-24(27)22-18-14-19(15-8-6-5-7-9-15)33-21(18)20(16-10-12-17(26)13-11-16)23(34(22,29)30)25(28)32-4-2/h5-13,19-20,22-23H,3-4,14H2,1-2H3/t19-,20+,22+,23+/m0/s1
InChIKeyDVDIQTRQGAWGPG-KKSHJYNMSA-N
MW504.60 g/mol
LogP4.33
Rot. Bonds6

About diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate

diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate (PubChem CID 44634103) has the molecular formula C25H25FO6S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
PubChem CID44634103
Molecular FormulaC25H25FO6S2
Molecular Weight504.60 g/mol
Exact Mass504.11
IUPAC Namediethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C2=C(S[C@H](c3ccccc3)C2)[C@@H](c2ccc(F)cc2)[C@H](C(=O)OCC)S1(=O)=O
InChIInChI=1S/C25H25FO6S2/c1-3-31-24(27)22-18-14-19(15-8-6-5-7-9-15)33-21(18)20(16-10-12-17(26)13-11-16)23(34(22,29)30)25(28)32-4-2/h5-13,19-20,22-23H,3-4,14H2,1-2H3/t19-,20+,22+,23+/m0/s1
InChIKeyDVDIQTRQGAWGPG-KKSHJYNMSA-N
XLogP4.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate with MolForge

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Related Compounds

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diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
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Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
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Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
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methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
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Methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
CID 139256351
2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
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Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate?
The IUPAC name of diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate (CID 44634103) is diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate.
What is the SMILES notation for diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate?
The canonical SMILES for diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate is CCOC(=O)[C@H]1C2=C(S[C@H](c3ccccc3)C2)[C@@H](c2ccc(F)cc2)[C@H](C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate?
The InChIKey is DVDIQTRQGAWGPG-KKSHJYNMSA-N. The full InChI is InChI=1S/C25H25FO6S2/c1-3-31-24(27)22-18-14-19(15-8-6-5-7-9-15)33-21(18)20(16-10-12-17(26)13-11-16)23(34(22,29)30)25(28)32-4-2/h5-13,19-20,22-23H,3-4,14H2,1-2H3/t19-,20+,22+,23+/m0/s1.
What are the key properties of diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate?
diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate has a molecular weight of 504.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate is sourced from PubChem (CID 44634103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).