(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one

C19H16FNO2S — CID 2318138

IUPAC(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
SMILESO=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C19H16FNO2S/c20-16-5-3-15(4-6-16)19(24-13-17-2-1-11-23-17)12-18(22)14-7-9-21-10-8-14/h1-11,19H,12-13H2/t19-/m1/s1
InChIKeyHRKMWQUMRSYKKN-LJQANCHMSA-N
MW341.41 g/mol
LogP5.06
Rot. Bonds7

About (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one

(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one (PubChem CID 2318138) has the molecular formula C19H16FNO2S and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
PubChem CID2318138
Molecular FormulaC19H16FNO2S
Molecular Weight341.41 g/mol
Exact Mass341.09
IUPAC Name(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
SMILESO=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C19H16FNO2S/c20-16-5-3-15(4-6-16)19(24-13-17-2-1-11-23-17)12-18(22)14-7-9-21-10-8-14/h1-11,19H,12-13H2/t19-/m1/s1
InChIKeyHRKMWQUMRSYKKN-LJQANCHMSA-N
XLogP5.06
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
CID 1036551
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
(3S)-3-(4-fluorophenyl)-1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)propan-1-one
CID 2147379
(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 703237
1-(4-fluorophenyl)-2-(furan-2-yl)ethanone
CID 83172698
1-(4-fluorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 107524245
2-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-pyridin-2-ylacetamide
CID 110373543
2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
1-(4-fluorophenyl)-3-(furan-2-ylmethylamino)propan-1-one
CID 94266793
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]pyridine-4-carboxamide
CID 3254720
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one (CID 2318138) is (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one is O=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccncc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one?
The InChIKey is HRKMWQUMRSYKKN-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16FNO2S/c20-16-5-3-15(4-6-16)19(24-13-17-2-1-11-23-17)12-18(22)14-7-9-21-10-8-14/h1-11,19H,12-13H2/t19-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one?
(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one has a molecular weight of 341.41 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 2318138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).