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

C27H25NO3S — CID 110550437

IUPAC3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C27H25NO3S/c1-17(2)31-23-13-9-8-12-22(23)28-26(29)24(20-15-14-18(3)19(4)16-20)25(27(28)30)32-21-10-6-5-7-11-21/h5-17H,1-4H3
InChIKeyDCHBUFTTZBXXDY-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.17
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110550437) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110550437
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C27H25NO3S/c1-17(2)31-23-13-9-8-12-22(23)28-26(29)24(20-15-14-18(3)19(4)16-20)25(27(28)30)32-21-10-6-5-7-11-21/h5-17H,1-4H3
InChIKeyDCHBUFTTZBXXDY-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-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561465
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550560
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550423
1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110573444
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574296
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575763
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110550437) is 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is DCHBUFTTZBXXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-17(2)31-23-13-9-8-12-22(23)28-26(29)24(20-15-14-18(3)19(4)16-20)25(27(28)30)32-21-10-6-5-7-11-21/h5-17H,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-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 3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).