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

C26H19ClFN3O2S2 — CID 134821709

IUPAC(3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1C[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)NC(=O)[C@H]1Sc1ccccc1Cl
InChIInChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
InChIKeyQQAHTOHBFSHZCZ-AHWVRZQESA-N
MW524.04 g/mol
LogP6.17
Rot. Bonds6

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

(3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 134821709) has the molecular formula C26H19ClFN3O2S2 and a molecular weight of 524.04 g/mol. Its IUPAC name is (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name(3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID134821709
Molecular FormulaC26H19ClFN3O2S2
Molecular Weight524.04 g/mol
Exact Mass523.06
IUPAC Name(3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1C[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)NC(=O)[C@H]1Sc1ccccc1Cl
InChIInChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
InChIKeyQQAHTOHBFSHZCZ-AHWVRZQESA-N
XLogP6.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.17
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 (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 134821709) is (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1C[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)NC(=O)[C@H]1Sc1ccccc1Cl.
What is the InChIKey of (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is QQAHTOHBFSHZCZ-AHWVRZQESA-N. The full InChI is InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1.
What are the key properties of (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
(3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 524.04 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 134821709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).