1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C23H25NO3S — CID 110572668

IUPAC1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C23H25NO3S/c1-16-10-12-17(13-11-16)20-21(28-15-19-9-6-14-27-19)23(26)24(22(20)25)18-7-4-2-3-5-8-18/h6,9-14,18H,2-5,7-8,15H2,1H3
InChIKeyPOKYUNAAKAUOJL-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.32
Rot. Bonds5

About 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione

1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572668) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572668
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C23H25NO3S/c1-16-10-12-17(13-11-16)20-21(28-15-19-9-6-14-27-19)23(26)24(22(20)25)18-7-4-2-3-5-8-18/h6,9-14,18H,2-5,7-8,15H2,1H3
InChIKeyPOKYUNAAKAUOJL-UHFFFAOYSA-N
XLogP5.32
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.32
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-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110569867
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549109
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546836
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562838
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572668) is 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is POKYUNAAKAUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-16-10-12-17(13-11-16)20-21(28-15-19-9-6-14-27-19)23(26)24(22(20)25)18-7-4-2-3-5-8-18/h6,9-14,18H,2-5,7-8,15H2,1H3.
What are the key properties of 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 395.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).