3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

C27H19ClF2N2O2S2 — CID 118393032

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3cc(F)cc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H19ClF2N2O2S2/c28-21-5-1-2-6-23(21)36-25-22(33)14-27(32-26(25)34,17-8-9-35-15-17)24-7-3-4-20(31-24)12-16-10-18(29)13-19(30)11-16/h1-11,13,15,25H,12,14H2,(H,32,34)
InChIKeyXMBOTLRYRHQEAY-UHFFFAOYSA-N
MW541.04 g/mol
LogP6.16
Rot. Bonds6

About 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118393032) has the molecular formula C27H19ClF2N2O2S2 and a molecular weight of 541.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118393032
Molecular FormulaC27H19ClF2N2O2S2
Molecular Weight541.04 g/mol
Exact Mass540.05
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3cc(F)cc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H19ClF2N2O2S2/c28-21-5-1-2-6-23(21)36-25-22(33)14-27(32-26(25)34,17-8-9-35-15-17)24-7-3-4-20(31-24)12-16-10-18(29)13-19(30)11-16/h1-11,13,15,25H,12,14H2,(H,32,34)
InChIKeyXMBOTLRYRHQEAY-UHFFFAOYSA-N
XLogP6.16
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118393032) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Cc3cc(F)cc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is XMBOTLRYRHQEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N2O2S2/c28-21-5-1-2-6-23(21)36-25-22(33)14-27(32-26(25)34,17-8-9-35-15-17)24-7-3-4-20(31-24)12-16-10-18(29)13-19(30)11-16/h1-11,13,15,25H,12,14H2,(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 541.04 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118393032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).