6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

C29H24Cl2FN3O2S2 — CID 118384556

IUPAC6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCCCN(c1ccc(F)c(Cl)c1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C29H24Cl2FN3O2S2/c1-2-13-35(19-10-11-22(32)21(31)15-19)26-9-5-8-25(33-26)29(18-12-14-38-17-18)16-23(36)27(28(37)34-29)39-24-7-4-3-6-20(24)30/h3-12,14-15,17,27H,2,13,16H2,1H3,(H,34,37)
InChIKeyJTUREHLGFBAAFS-UHFFFAOYSA-N
MW600.57 g/mol
LogP7.63
Rot. Bonds8

About 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384556) has the molecular formula C29H24Cl2FN3O2S2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384556
Molecular FormulaC29H24Cl2FN3O2S2
Molecular Weight600.57 g/mol
Exact Mass599.07
IUPAC Name6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCCCN(c1ccc(F)c(Cl)c1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1
InChIInChI=1S/C29H24Cl2FN3O2S2/c1-2-13-35(19-10-11-22(32)21(31)15-19)26-9-5-8-25(33-26)29(18-12-14-38-17-18)16-23(36)27(28(37)34-29)39-24-7-4-3-6-20(24)30/h3-12,14-15,17,27H,2,13,16H2,1H3,(H,34,37)
InChIKeyJTUREHLGFBAAFS-UHFFFAOYSA-N
XLogP7.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 57.63
H-Bond Donors ≤ 51
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 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384556) is 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is CCCN(c1ccc(F)c(Cl)c1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1.
What is the InChIKey of 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is JTUREHLGFBAAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O2S2/c1-2-13-35(19-10-11-22(32)21(31)15-19)26-9-5-8-25(33-26)29(18-12-14-38-17-18)16-23(36)27(28(37)34-29)39-24-7-4-3-6-20(24)30/h3-12,14-15,17,27H,2,13,16H2,1H3,(H,34,37).
What are the key properties of 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 600.57 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).