1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione

C23H15Cl2NO2S — CID 110558985

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H15Cl2NO2S/c24-17-10-12-18(13-11-17)29-21-20(15-6-2-1-3-7-15)22(27)26(23(21)28)14-16-8-4-5-9-19(16)25/h1-13H,14H2
InChIKeyUBFLPAAKLWNRIZ-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.07
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione (PubChem CID 110558985) has the molecular formula C23H15Cl2NO2S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione
PubChem CID110558985
Molecular FormulaC23H15Cl2NO2S
Molecular Weight440.35 g/mol
Exact Mass439.02
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H15Cl2NO2S/c24-17-10-12-18(13-11-17)29-21-20(15-6-2-1-3-7-15)22(27)26(23(21)28)14-16-8-4-5-9-19(16)25/h1-13H,14H2
InChIKeyUBFLPAAKLWNRIZ-UHFFFAOYSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572017
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-[(2-chlorophenyl)methyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572019
1-[(2-chlorophenyl)methyl]-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558963
3-(4-chlorophenyl)sulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558539
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
1-(furan-2-ylmethyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110559129
3-chloro-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583442
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione (CID 110558985) is 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione?
The InChIKey is UBFLPAAKLWNRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO2S/c24-17-10-12-18(13-11-17)29-21-20(15-6-2-1-3-7-15)22(27)26(23(21)28)14-16-8-4-5-9-19(16)25/h1-13H,14H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione has a molecular weight of 440.35 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).