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

C27H21ClFN3O3S2 — CID 118384558

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(CO)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O3S2/c28-19-4-1-2-5-22(19)37-25-21(34)13-27(32-26(25)35,17-10-11-36-15-17)23-6-3-7-24(31-23)30-18-8-9-20(29)16(12-18)14-33/h1-12,15,25,33H,13-14H2,(H,30,31)(H,32,35)
InChIKeyYAEANHMEEVANII-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.66
Rot. Bonds7

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

3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384558) has the molecular formula C27H21ClFN3O3S2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384558
Molecular FormulaC27H21ClFN3O3S2
Molecular Weight554.07 g/mol
Exact Mass553.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(CO)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O3S2/c28-19-4-1-2-5-22(19)37-25-21(34)13-27(32-26(25)35,17-10-11-36-15-17)23-6-3-7-24(31-23)30-18-8-9-20(29)16(12-18)14-33/h1-12,15,25,33H,13-14H2,(H,30,31)(H,32,35)
InChIKeyYAEANHMEEVANII-UHFFFAOYSA-N
XLogP5.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384558) is 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)c(CO)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is YAEANHMEEVANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S2/c28-19-4-1-2-5-22(19)37-25-21(34)13-27(32-26(25)35,17-10-11-36-15-17)23-6-3-7-24(31-23)30-18-8-9-20(29)16(12-18)14-33/h1-12,15,25,33H,13-14H2,(H,30,31)(H,32,35).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 554.07 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[4-fluoro-3-(hydroxymethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).