2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone

C20H22FNO2S — CID 174393684

IUPAC2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESCC=C1C(=S)N(C(C(=O)C2CC2)c2ccccc2F)CCC1C(C)=O
InChIInChI=1S/C20H22FNO2S/c1-3-14-15(12(2)23)10-11-22(20(14)25)18(19(24)13-8-9-13)16-6-4-5-7-17(16)21/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyUKAQYLASUQJNCG-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.03
Rot. Bonds5

About 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone

2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone (PubChem CID 174393684) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone
PubChem CID174393684
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESCC=C1C(=S)N(C(C(=O)C2CC2)c2ccccc2F)CCC1C(C)=O
InChIInChI=1S/C20H22FNO2S/c1-3-14-15(12(2)23)10-11-22(20(14)25)18(19(24)13-8-9-13)16-6-4-5-7-17(16)21/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyUKAQYLASUQJNCG-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The IUPAC name of 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone (CID 174393684) is 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone is CC=C1C(=S)N(C(C(=O)C2CC2)c2ccccc2F)CCC1C(C)=O.
What is the InChIKey of 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The InChIKey is UKAQYLASUQJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-3-14-15(12(2)23)10-11-22(20(14)25)18(19(24)13-8-9-13)16-6-4-5-7-17(16)21/h3-7,13,15,18H,8-11H2,1-2H3.
What are the key properties of 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone has a molecular weight of 359.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 174393684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).