3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C22H23NO3S — CID 110576058

IUPAC3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C22H23NO3S/c1-5-27-20-19(16-9-11-18(12-10-16)26-14(2)3)21(24)23(22(20)25)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3
InChIKeyLUACGQMVSSXKPM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.82
Rot. Bonds6

About 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110576058) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110576058
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C22H23NO3S/c1-5-27-20-19(16-9-11-18(12-10-16)26-14(2)3)21(24)23(22(20)25)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3
InChIKeyLUACGQMVSSXKPM-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.82
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-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575225
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576038
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575763
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110576058) is 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is LUACGQMVSSXKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-5-27-20-19(16-9-11-18(12-10-16)26-14(2)3)21(24)23(22(20)25)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).