1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C27H25NO3S — CID 110575763

IUPAC1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C27H25NO3S/c1-17(2)31-22-12-10-20(11-13-22)24-25(32-23-8-6-5-7-9-23)27(30)28(26(24)29)21-15-18(3)14-19(4)16-21/h5-17H,1-4H3
InChIKeyQPUGCTNWPOYCSZ-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.17
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575763) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575763
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C27H25NO3S/c1-17(2)31-22-12-10-20(11-13-22)24-25(32-23-8-6-5-7-9-23)27(30)28(26(24)29)21-15-18(3)14-19(4)16-21/h5-17H,1-4H3
InChIKeyQPUGCTNWPOYCSZ-UHFFFAOYSA-N
XLogP6.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561465
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550437
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110575001
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575763) is 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC(C)C)cc3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is QPUGCTNWPOYCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-17(2)31-22-12-10-20(11-13-22)24-25(32-23-8-6-5-7-9-23)27(30)28(26(24)29)21-15-18(3)14-19(4)16-21/h5-17H,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 443.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).