ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate

C28H26F2N2O4S2 — CID 69374948

IUPACethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)C(F)(F)Sc1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1
InChIInChI=1S/C28H26F2N2O4S2/c1-5-36-26(33)28(29,30)37-23-14-21(16-31-17-23)18-8-6-9-19(12-18)24-15-22(27(2,3)38(4,34)35)13-20-10-7-11-32-25(20)24/h6-17H,5H2,1-4H3
InChIKeyDAFYKOGTOCPIIQ-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.49
Rot. Bonds8

About ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate

ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate (PubChem CID 69374948) has the molecular formula C28H26F2N2O4S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate
PubChem CID69374948
Molecular FormulaC28H26F2N2O4S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC Nameethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)C(F)(F)Sc1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1
InChIInChI=1S/C28H26F2N2O4S2/c1-5-36-26(33)28(29,30)37-23-14-21(16-31-17-23)18-8-6-9-19(12-18)24-15-22(27(2,3)38(4,34)35)13-20-10-7-11-32-25(20)24/h6-17H,5H2,1-4H3
InChIKeyDAFYKOGTOCPIIQ-UHFFFAOYSA-N
XLogP6.49
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate (CID 69374948) is ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate is CCOC(=O)C(F)(F)Sc1cncc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate?
The InChIKey is DAFYKOGTOCPIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4S2/c1-5-36-26(33)28(29,30)37-23-14-21(16-31-17-23)18-8-6-9-19(12-18)24-15-22(27(2,3)38(4,34)35)13-20-10-7-11-32-25(20)24/h6-17H,5H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate?
ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate has a molecular weight of 556.66 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 69374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).