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

C28H23ClFN3O2S2 — CID 118384574

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCCN(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C28H23ClFN3O2S2/c1-2-33(20-12-10-19(30)11-13-20)25-9-5-8-24(31-25)28(18-14-15-36-17-18)16-22(34)26(27(35)32-28)37-23-7-4-3-6-21(23)29/h3-15,17,26H,2,16H2,1H3,(H,32,35)
InChIKeyCRXMUSIYZUGKFB-UHFFFAOYSA-N
MW552.10 g/mol
LogP6.59
Rot. Bonds7

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

3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384574) has the molecular formula C28H23ClFN3O2S2 and a molecular weight of 552.10 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384574
Molecular FormulaC28H23ClFN3O2S2
Molecular Weight552.10 g/mol
Exact Mass551.09
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCCN(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C28H23ClFN3O2S2/c1-2-33(20-12-10-19(30)11-13-20)25-9-5-8-24(31-25)28(18-14-15-36-17-18)16-22(34)26(27(35)32-28)37-23-7-4-3-6-21(23)29/h3-15,17,26H,2,16H2,1H3,(H,32,35)
InChIKeyCRXMUSIYZUGKFB-UHFFFAOYSA-N
XLogP6.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 56.59
H-Bond Donors ≤ 51
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-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384574) is 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is CCN(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-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is CRXMUSIYZUGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O2S2/c1-2-33(20-12-10-19(30)11-13-20)25-9-5-8-24(31-25)28(18-14-15-36-17-18)16-22(34)26(27(35)32-28)37-23-7-4-3-6-21(23)29/h3-15,17,26H,2,16H2,1H3,(H,32,35).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 552.10 g/mol, XLogP of 6.59, 7 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-(N-ethyl-4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).