1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C24H27NO3S — CID 110577273

IUPAC1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C24H27NO3S/c1-6-11-28-20-9-7-18(8-10-20)21-22(29-15(2)3)24(27)25(23(21)26)19-13-16(4)12-17(5)14-19/h7-10,12-15H,6,11H2,1-5H3
InChIKeyVDDQIXIUUYJBGF-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.52
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577273) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577273
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C24H27NO3S/c1-6-11-28-20-9-7-18(8-10-20)21-22(29-15(2)3)24(27)25(23(21)26)19-13-16(4)12-17(5)14-19/h7-10,12-15H,6,11H2,1-5H3
InChIKeyVDDQIXIUUYJBGF-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.52
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

1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577011
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547230
1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576483
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577273) is 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VDDQIXIUUYJBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-6-11-28-20-9-7-18(8-10-20)21-22(29-15(2)3)24(27)25(23(21)26)19-13-16(4)12-17(5)14-19/h7-10,12-15H,6,11H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 409.55 g/mol, XLogP of 5.52, 7 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-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).