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

C26H18ClF2N3O2S2 — CID 118384814

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C26H18ClF2N3O2S2/c27-17-4-1-2-5-21(17)36-24-20(33)13-26(32-25(24)34,15-10-11-35-14-15)22-6-3-7-23(31-22)30-16-8-9-18(28)19(29)12-16/h1-12,14,24H,13H2,(H,30,31)(H,32,34)
InChIKeyVNVYXZRPMVIVJH-UHFFFAOYSA-N
MW542.03 g/mol
LogP6.31
Rot. Bonds6

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

3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384814) has the molecular formula C26H18ClF2N3O2S2 and a molecular weight of 542.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384814
Molecular FormulaC26H18ClF2N3O2S2
Molecular Weight542.03 g/mol
Exact Mass541.05
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C26H18ClF2N3O2S2/c27-17-4-1-2-5-21(17)36-24-20(33)13-26(32-25(24)34,15-10-11-35-14-15)22-6-3-7-23(31-22)30-16-8-9-18(28)19(29)12-16/h1-12,14,24H,13H2,(H,30,31)(H,32,34)
InChIKeyVNVYXZRPMVIVJH-UHFFFAOYSA-N
XLogP6.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 56.31
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-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384814) is 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is VNVYXZRPMVIVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O2S2/c27-17-4-1-2-5-21(17)36-24-20(33)13-26(32-25(24)34,15-10-11-35-14-15)22-6-3-7-23(31-22)30-16-8-9-18(28)19(29)12-16/h1-12,14,24H,13H2,(H,30,31)(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 542.03 g/mol, XLogP of 6.31, 6 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-(3,4-difluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).