3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione

C21H12Cl3NO2S — CID 10837194

IUPAC3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione
SMILESO=C1C(Cl)=C(c2cccs2)N(c2ccc(Cl)cc2)C(=O)C1(Cl)c1ccccc1
InChIInChI=1S/C21H12Cl3NO2S/c22-14-8-10-15(11-9-14)25-18(16-7-4-12-28-16)17(23)19(26)21(24,20(25)27)13-5-2-1-3-6-13/h1-12H
InChIKeyKKPQDGNTWAKVOL-UHFFFAOYSA-N
MW448.76 g/mol
LogP6.06
Rot. Bonds3

About 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione

3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione (PubChem CID 10837194) has the molecular formula C21H12Cl3NO2S and a molecular weight of 448.76 g/mol. Its IUPAC name is 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione.

Molecular Properties

Compound Name3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione
PubChem CID10837194
Molecular FormulaC21H12Cl3NO2S
Molecular Weight448.76 g/mol
Exact Mass446.97
IUPAC Name3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione
SMILESO=C1C(Cl)=C(c2cccs2)N(c2ccc(Cl)cc2)C(=O)C1(Cl)c1ccccc1
InChIInChI=1S/C21H12Cl3NO2S/c22-14-8-10-15(11-9-14)25-18(16-7-4-12-28-16)17(23)19(26)21(24,20(25)27)13-5-2-1-3-6-13/h1-12H
InChIKeyKKPQDGNTWAKVOL-UHFFFAOYSA-N
XLogP6.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione?
The IUPAC name of 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione (CID 10837194) is 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione.
What is the SMILES notation for 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione?
The canonical SMILES for 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione is O=C1C(Cl)=C(c2cccs2)N(c2ccc(Cl)cc2)C(=O)C1(Cl)c1ccccc1.
What is the InChIKey of 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione?
The InChIKey is KKPQDGNTWAKVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3NO2S/c22-14-8-10-15(11-9-14)25-18(16-7-4-12-28-16)17(23)19(26)21(24,20(25)27)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione?
3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione has a molecular weight of 448.76 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione is sourced from PubChem (CID 10837194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).