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

C27H21ClFN3O2S2 — CID 118384524

IUPAC3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCc1cc(Nc2cccc(C3(c4ccsc4)CC(=O)C(Sc4ccccc4Cl)C(=O)N3)c2)cnc1F
InChIInChI=1S/C27H21ClFN3O2S2/c1-16-11-20(14-30-25(16)29)31-19-6-4-5-17(12-19)27(18-9-10-35-15-18)13-22(33)24(26(34)32-27)36-23-8-3-2-7-21(23)28/h2-12,14-15,24,31H,13H2,1H3,(H,32,34)
InChIKeyDMTCVQKWAWZKMS-UHFFFAOYSA-N
MW538.07 g/mol
LogP6.48
Rot. Bonds6

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

3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384524) has the molecular formula C27H21ClFN3O2S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384524
Molecular FormulaC27H21ClFN3O2S2
Molecular Weight538.07 g/mol
Exact Mass537.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCc1cc(Nc2cccc(C3(c4ccsc4)CC(=O)C(Sc4ccccc4Cl)C(=O)N3)c2)cnc1F
InChIInChI=1S/C27H21ClFN3O2S2/c1-16-11-20(14-30-25(16)29)31-19-6-4-5-17(12-19)27(18-9-10-35-15-18)13-22(33)24(26(34)32-27)36-23-8-3-2-7-21(23)28/h2-12,14-15,24,31H,13H2,1H3,(H,32,34)
InChIKeyDMTCVQKWAWZKMS-UHFFFAOYSA-N
XLogP6.48
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384524) is 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione is Cc1cc(Nc2cccc(C3(c4ccsc4)CC(=O)C(Sc4ccccc4Cl)C(=O)N3)c2)cnc1F.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is DMTCVQKWAWZKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S2/c1-16-11-20(14-30-25(16)29)31-19-6-4-5-17(12-19)27(18-9-10-35-15-18)13-22(33)24(26(34)32-27)36-23-8-3-2-7-21(23)28/h2-12,14-15,24,31H,13H2,1H3,(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 538.07 g/mol, XLogP of 6.48, 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-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).