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

C29H23ClFN3O2S2 — CID 118384548

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(C4CC4)cc3F)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C29H23ClFN3O2S2/c30-20-4-1-2-5-24(20)38-27-23(35)15-29(34-28(27)36,19-12-13-37-16-19)25-6-3-7-26(33-25)32-22-11-10-18(14-21(22)31)17-8-9-17/h1-7,10-14,16-17,27H,8-9,15H2,(H,32,33)(H,34,36)
InChIKeyQWYCHHIMFDJBFK-UHFFFAOYSA-N
MW564.11 g/mol
LogP7.05
Rot. Bonds7

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

3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384548) has the molecular formula C29H23ClFN3O2S2 and a molecular weight of 564.11 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384548
Molecular FormulaC29H23ClFN3O2S2
Molecular Weight564.11 g/mol
Exact Mass563.09
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(C4CC4)cc3F)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C29H23ClFN3O2S2/c30-20-4-1-2-5-24(20)38-27-23(35)15-29(34-28(27)36,19-12-13-37-16-19)25-6-3-7-26(33-25)32-22-11-10-18(14-21(22)31)17-8-9-17/h1-7,10-14,16-17,27H,8-9,15H2,(H,32,33)(H,34,36)
InChIKeyQWYCHHIMFDJBFK-UHFFFAOYSA-N
XLogP7.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.11
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384548) is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Nc3ccc(C4CC4)cc3F)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is QWYCHHIMFDJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2S2/c30-20-4-1-2-5-24(20)38-27-23(35)15-29(34-28(27)36,19-12-13-37-16-19)25-6-3-7-26(33-25)32-22-11-10-18(14-21(22)31)17-8-9-17/h1-7,10-14,16-17,27H,8-9,15H2,(H,32,33)(H,34,36).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 564.11 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).