1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C24H18ClNO2S — CID 110572017

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H18ClNO2S/c1-16-11-13-17(14-12-16)21-22(29-19-8-3-2-4-9-19)24(28)26(23(21)27)15-18-7-5-6-10-20(18)25/h2-14H,15H2,1H3
InChIKeyBFLVDYDJKBOUHE-UHFFFAOYSA-N
MW419.93 g/mol
LogP5.72
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110572017) has the molecular formula C24H18ClNO2S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110572017
Molecular FormulaC24H18ClNO2S
Molecular Weight419.93 g/mol
Exact Mass419.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H18ClNO2S/c1-16-11-13-17(14-12-16)21-22(29-19-8-3-2-4-9-19)24(28)26(23(21)27)15-18-7-5-6-10-20(18)25/h2-14H,15H2,1H3
InChIKeyBFLVDYDJKBOUHE-UHFFFAOYSA-N
XLogP5.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 55.72
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-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione
CID 110558985
1-[(2-chlorophenyl)methyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572019
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572455
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571860
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
3-[bis(2-methoxyethyl)amino]-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572010
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244325
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110572017) is 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is BFLVDYDJKBOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO2S/c1-16-11-13-17(14-12-16)21-22(29-19-8-3-2-4-9-19)24(28)26(23(21)27)15-18-7-5-6-10-20(18)25/h2-14H,15H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 419.93 g/mol, XLogP of 5.72, 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-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110572017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).