1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H27NO2S — CID 110572667

IUPAC1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C21H27NO2S/c1-14(2)25-19-18(16-12-10-15(3)11-13-16)20(23)22(21(19)24)17-8-6-4-5-7-9-17/h10-14,17H,4-9H2,1-3H3
InChIKeyJSDOMOSLLYYVFZ-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.94
Rot. Bonds4

About 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110572667) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110572667
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C21H27NO2S/c1-14(2)25-19-18(16-12-10-15(3)11-13-16)20(23)22(21(19)24)17-8-6-4-5-7-9-17/h10-14,17H,4-9H2,1-3H3
InChIKeyJSDOMOSLLYYVFZ-UHFFFAOYSA-N
XLogP4.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584204
1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572668
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575353
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572643
1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110559704

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110572667) is 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is JSDOMOSLLYYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-14(2)25-19-18(16-12-10-15(3)11-13-16)20(23)22(21(19)24)17-8-6-4-5-7-9-17/h10-14,17H,4-9H2,1-3H3.
What are the key properties of 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 357.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110572667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).