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

C29H24Cl2FN3O2S2 — CID 118384557

IUPAC6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCCCc3ccc(F)c(Cl)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C29H24Cl2FN3O2S2/c30-20-6-1-2-7-24(20)39-27-23(36)16-29(35-28(27)37,19-12-14-38-17-19)25-8-3-9-26(34-25)33-13-4-5-18-10-11-22(32)21(31)15-18/h1-3,6-12,14-15,17,27H,4-5,13,16H2,(H,33,34)(H,35,37)
InChIKeyKODCBHVFOYHCCD-UHFFFAOYSA-N
MW600.57 g/mol
LogP7.13
Rot. Bonds9

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

6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384557) has the molecular formula C29H24Cl2FN3O2S2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384557
Molecular FormulaC29H24Cl2FN3O2S2
Molecular Weight600.57 g/mol
Exact Mass599.07
IUPAC Name6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCCCc3ccc(F)c(Cl)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C29H24Cl2FN3O2S2/c30-20-6-1-2-7-24(20)39-27-23(36)16-29(35-28(27)37,19-12-14-38-17-19)25-8-3-9-26(34-25)33-13-4-5-18-10-11-22(32)21(31)15-18/h1-3,6-12,14-15,17,27H,4-5,13,16H2,(H,33,34)(H,35,37)
InChIKeyKODCBHVFOYHCCD-UHFFFAOYSA-N
XLogP7.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384557) is 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(NCCCc3ccc(F)c(Cl)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is KODCBHVFOYHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O2S2/c30-20-6-1-2-7-24(20)39-27-23(36)16-29(35-28(27)37,19-12-14-38-17-19)25-8-3-9-26(34-25)33-13-4-5-18-10-11-22(32)21(31)15-18/h1-3,6-12,14-15,17,27H,4-5,13,16H2,(H,33,34)(H,35,37).
What are the key properties of 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 600.57 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(3-chloro-4-fluorophenyl)propylamino]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).