3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

C27H18ClFN2O3S2 — CID 91886025

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C27H18ClFN2O3S2/c28-19-4-1-2-6-22(19)36-25-21(32)14-27(31-26(25)34,17-12-13-35-15-17)23-7-3-5-20(30-23)24(33)16-8-10-18(29)11-9-16/h1-13,15,25H,14H2,(H,31,34)
InChIKeyCMLJOQIDKSBZPC-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.66
Rot. Bonds6

About 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 91886025) has the molecular formula C27H18ClFN2O3S2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID91886025
Molecular FormulaC27H18ClFN2O3S2
Molecular Weight537.04 g/mol
Exact Mass536.04
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C27H18ClFN2O3S2/c28-19-4-1-2-6-22(19)36-25-21(32)14-27(31-26(25)34,17-12-13-35-15-17)23-7-3-5-20(30-23)24(33)16-8-10-18(29)11-9-16/h1-13,15,25H,14H2,(H,31,34)
InChIKeyCMLJOQIDKSBZPC-UHFFFAOYSA-N
XLogP5.66
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione with MolForge

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Related Compounds

US11142520, Example 2
CID 135381209
(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
CID 134821709
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384453
3-(2-Chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384454
6-[6-[(4-Chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384464
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384476
[6-[5-(2-Chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone
CID 118384508
3-(2-Chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384524
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384548
6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384556
6-[6-[3-(3-Chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384557
3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384574

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 91886025) is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is CMLJOQIDKSBZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O3S2/c28-19-4-1-2-6-22(19)36-25-21(32)14-27(31-26(25)34,17-12-13-35-15-17)23-7-3-5-20(30-23)24(33)16-8-10-18(29)11-9-16/h1-13,15,25H,14H2,(H,31,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 537.04 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluorobenzoyl)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 91886025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).