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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Related Compounds

1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
CID 174383220
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 18703832
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341
(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 86318463
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362

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).