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

C17H21NO3S — CID 110575225

IUPAC1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(CC)C1=O
InChIInChI=1S/C17H21NO3S/c1-5-18-16(19)14(15(17(18)20)22-6-2)12-7-9-13(10-8-12)21-11(3)4/h7-11H,5-6H2,1-4H3
InChIKeyNGAYHMUVYBLHNW-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.33
Rot. Bonds6

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

1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575225) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575225
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(CC)C1=O
InChIInChI=1S/C17H21NO3S/c1-5-18-16(19)14(15(17(18)20)22-6-2)12-7-9-13(10-8-12)21-11(3)4/h7-11H,5-6H2,1-4H3
InChIKeyNGAYHMUVYBLHNW-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.33
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-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
1-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575199
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575225) is 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(OC(C)C)cc2)C(=O)N(CC)C1=O.
What is the InChIKey of 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is NGAYHMUVYBLHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-5-18-16(19)14(15(17(18)20)22-6-2)12-7-9-13(10-8-12)21-11(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 319.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).