1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C22H23NO3S — CID 110546496

IUPAC1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-4-26-18-12-10-17(11-13-18)19-20(27-15(2)3)22(25)23(21(19)24)14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeySYVMCUCDDNXFGE-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.51
Rot. Bonds7

About 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110546496) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110546496
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-4-26-18-12-10-17(11-13-18)19-20(27-15(2)3)22(25)23(21(19)24)14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeySYVMCUCDDNXFGE-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.51
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-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547230
1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577011
1-benzyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546476
1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576483
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110546496) is 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is SYVMCUCDDNXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-4-26-18-12-10-17(11-13-18)19-20(27-15(2)3)22(25)23(21(19)24)14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110546496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).