1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C26H22ClNO2S — CID 110578010

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H22ClNO2S/c1-17-8-13-22(18(2)16-17)23-24(31-21-6-4-3-5-7-21)26(30)28(25(23)29)15-14-19-9-11-20(27)12-10-19/h3-13,16H,14-15H2,1-2H3
InChIKeyMQWLRKCYVKFIBW-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.07
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110578010) has the molecular formula C26H22ClNO2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110578010
Molecular FormulaC26H22ClNO2S
Molecular Weight447.99 g/mol
Exact Mass447.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H22ClNO2S/c1-17-8-13-22(18(2)16-17)23-24(31-21-6-4-3-5-7-21)26(30)28(25(23)29)15-14-19-9-11-20(27)12-10-19/h3-13,16H,14-15H2,1-2H3
InChIKeyMQWLRKCYVKFIBW-UHFFFAOYSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110578010) is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is MQWLRKCYVKFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2S/c1-17-8-13-22(18(2)16-17)23-24(31-21-6-4-3-5-7-21)26(30)28(25(23)29)15-14-19-9-11-20(27)12-10-19/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 447.99 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110578010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).