2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C16H19FN2O3S2 — CID 97332584

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CS[C@@H]1CCS(=O)(=O)C1)N1CC=C(c2cncc(F)c2)CC1
InChIInChI=1S/C16H19FN2O3S2/c17-14-7-13(8-18-9-14)12-1-4-19(5-2-12)16(20)10-23-15-3-6-24(21,22)11-15/h1,7-9,15H,2-6,10-11H2/t15-/m1/s1
InChIKeyGZEZIAPXPVGYCD-OAHLLOKOSA-N
MW370.47 g/mol
LogP1.76
Rot. Bonds4

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 97332584) has the molecular formula C16H19FN2O3S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID97332584
Molecular FormulaC16H19FN2O3S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CS[C@@H]1CCS(=O)(=O)C1)N1CC=C(c2cncc(F)c2)CC1
InChIInChI=1S/C16H19FN2O3S2/c17-14-7-13(8-18-9-14)12-1-4-19(5-2-12)16(20)10-23-15-3-6-24(21,22)11-15/h1,7-9,15H,2-6,10-11H2/t15-/m1/s1
InChIKeyGZEZIAPXPVGYCD-OAHLLOKOSA-N
XLogP1.76
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 97332584) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CS[C@@H]1CCS(=O)(=O)C1)N1CC=C(c2cncc(F)c2)CC1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is GZEZIAPXPVGYCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19FN2O3S2/c17-14-7-13(8-18-9-14)12-1-4-19(5-2-12)16(20)10-23-15-3-6-24(21,22)11-15/h1,7-9,15H,2-6,10-11H2/t15-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 370.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 97332584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).