(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one

C23H17F2NO3S — CID 1279822

IUPAC(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
SMILESO=C(C[C@H](Sc1cccc2cccnc12)c1ccc(OC(F)F)cc1)c1ccco1
InChIInChI=1S/C23H17F2NO3S/c24-23(25)29-17-10-8-15(9-11-17)21(14-18(27)19-6-3-13-28-19)30-20-7-1-4-16-5-2-12-26-22(16)20/h1-13,21,23H,14H2/t21-/m0/s1
InChIKeySOHASHHVCVTIFD-NRFANRHFSA-N
MW425.46 g/mol
LogP6.54
Rot. Bonds8

About (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one

(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one (PubChem CID 1279822) has the molecular formula C23H17F2NO3S and a molecular weight of 425.46 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
PubChem CID1279822
Molecular FormulaC23H17F2NO3S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Name(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
SMILESO=C(C[C@H](Sc1cccc2cccnc12)c1ccc(OC(F)F)cc1)c1ccco1
InChIInChI=1S/C23H17F2NO3S/c24-23(25)29-17-10-8-15(9-11-17)21(14-18(27)19-6-3-13-28-19)30-20-7-1-4-16-5-2-12-26-22(16)20/h1-13,21,23H,14H2/t21-/m0/s1
InChIKeySOHASHHVCVTIFD-NRFANRHFSA-N
XLogP6.54
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one (CID 1279822) is (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one is O=C(C[C@H](Sc1cccc2cccnc12)c1ccc(OC(F)F)cc1)c1ccco1.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The InChIKey is SOHASHHVCVTIFD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17F2NO3S/c24-23(25)29-17-10-8-15(9-11-17)21(14-18(27)19-6-3-13-28-19)30-20-7-1-4-16-5-2-12-26-22(16)20/h1-13,21,23H,14H2/t21-/m0/s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one has a molecular weight of 425.46 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one is sourced from PubChem (CID 1279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).