1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C21H27NO3S — CID 110578745

IUPAC1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(C3CCCCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-14-9-10-17(15(2)13-14)18-19(26-12-11-23)21(25)22(20(18)24)16-7-5-3-4-6-8-16/h9-10,13,16,23H,3-8,11-12H2,1-2H3
InChIKeyNBHJLWMKKPJQOX-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.83
Rot. Bonds5

About 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110578745) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110578745
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(C3CCCCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-14-9-10-17(15(2)13-14)18-19(26-12-11-23)21(25)22(20(18)24)16-7-5-3-4-6-8-16/h9-10,13,16,23H,3-8,11-12H2,1-2H3
InChIKeyNBHJLWMKKPJQOX-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110559704
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578697

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110578745) is 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCCO)C(=O)N(C3CCCCCC3)C2=O)c(C)c1.
What is the InChIKey of 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is NBHJLWMKKPJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14-9-10-17(15(2)13-14)18-19(26-12-11-23)21(25)22(20(18)24)16-7-5-3-4-6-8-16/h9-10,13,16,23H,3-8,11-12H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 373.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).